lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide

C62H113ClLiNO16S5 — CID 159433072

IUPAClithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide
SMILESC.C.C.C.COC(=O)C1(C2CCCS2(=O)=O)CCCCC1.COC(=O)C1(C2CCCS2)CCCCC1.COC(=O)C1CCCCC1.ClC1CCCS1.O=C(O)C1(C2CCCS2(=O)=O)CCCCC1.O=C=NC1(C2CCCS2(=O)=O)CCCCC1.[Li+].[OH-]
InChIInChI=1S/C12H20O4S.C12H20O2S.C11H17NO3S.C11H18O4S.C8H14O2.C4H7ClS.4CH4.Li.H2O/c1-16-11(13)12(7-3-2-4-8-12)10-6-5-9-17(10,14)15;1-14-11(13)12(7-3-2-4-8-12)10-6-5-9-15-10;13-9-12-11(6-2-1-3-7-11)10-5-4-8-16(10,14)15;12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15;1-10-8(9)7-5-3-2-4-6-7;5-4-2-1-3-6-4;;;;;;/h10H,2-9H2,1H3;10H,2-9H2,1H3;10H,1-8H2;9H,1-8H2,(H,12,13);7H,2-6H2,1H3;4H,1-3H2;4*1H4;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyLRFPEIURLQNEIU-UHFFFAOYSA-M
MW1331.31 g/mol
LogP11.08
Rot. Bonds9

About lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide

lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide (PubChem CID 159433072) has the molecular formula C62H113ClLiNO16S5 and a molecular weight of 1331.31 g/mol. Its IUPAC name is lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide
PubChem CID159433072
Molecular FormulaC62H113ClLiNO16S5
Molecular Weight1331.31 g/mol
Exact Mass1329.65
IUPAC Namelithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide
SMILESC.C.C.C.COC(=O)C1(C2CCCS2(=O)=O)CCCCC1.COC(=O)C1(C2CCCS2)CCCCC1.COC(=O)C1CCCCC1.ClC1CCCS1.O=C(O)C1(C2CCCS2(=O)=O)CCCCC1.O=C=NC1(C2CCCS2(=O)=O)CCCCC1.[Li+].[OH-]
InChIInChI=1S/C12H20O4S.C12H20O2S.C11H17NO3S.C11H18O4S.C8H14O2.C4H7ClS.4CH4.Li.H2O/c1-16-11(13)12(7-3-2-4-8-12)10-6-5-9-17(10,14)15;1-14-11(13)12(7-3-2-4-8-12)10-6-5-9-15-10;13-9-12-11(6-2-1-3-7-11)10-5-4-8-16(10,14)15;12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15;1-10-8(9)7-5-3-2-4-6-7;5-4-2-1-3-6-4;;;;;;/h10H,2-9H2,1H3;10H,2-9H2,1H3;10H,1-8H2;9H,1-8H2,(H,12,13);7H,2-6H2,1H3;4H,1-3H2;4*1H4;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyLRFPEIURLQNEIU-UHFFFAOYSA-M
XLogP11.08
TPSA278.05 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.31
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide with MolForge

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Related Compounds

methyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838382
ethane;methyl cyclohexanecarboxylate
CID 90871014
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
methyl 4-amino-4-methylcyclodecane-1-carboxylate
CID 155033061
methyl cyclohexanecarboxylate;methyl piperidine-4-carboxylate
CID 158261910
methyl 1-but-3-enylcyclopentane-1-carboxylate;methyl cyclopentanecarboxylate
CID 158701514
methyl 1-(cyclohexanecarbonyl)cyclopentane-1-carboxylate
CID 86032641
methyl cyclobutanecarboxylate;hydrate
CID 175300594
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 2-(thian-2-yl)pyrrolidine-2-carboxylate
CID 115103266
cyclopentanecarboxylic acid;methyl cyclopentanecarboxylate;bis(sulfur trioxide)
CID 160909551

Frequently Asked Questions

What is the IUPAC name of lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide?
The IUPAC name of lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide (CID 159433072) is lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide?
The canonical SMILES for lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide is C.C.C.C.COC(=O)C1(C2CCCS2(=O)=O)CCCCC1.COC(=O)C1(C2CCCS2)CCCCC1.COC(=O)C1CCCCC1.ClC1CCCS1.O=C(O)C1(C2CCCS2(=O)=O)CCCCC1.O=C=NC1(C2CCCS2(=O)=O)CCCCC1.[Li+].[OH-].
What is the InChIKey of lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide?
The InChIKey is LRFPEIURLQNEIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O4S.C12H20O2S.C11H17NO3S.C11H18O4S.C8H14O2.C4H7ClS.4CH4.Li.H2O/c1-16-11(13)12(7-3-2-4-8-12)10-6-5-9-17(10,14)15;1-14-11(13)12(7-3-2-4-8-12)10-6-5-9-15-10;13-9-12-11(6-2-1-3-7-11)10-5-4-8-16(10,14)15;12-10(13)11(6-2-1-3-7-11)9-5-4-8-16(9,14)15;1-10-8(9)7-5-3-2-4-6-7;5-4-2-1-3-6-4;;;;;;/h10H,2-9H2,1H3;10H,2-9H2,1H3;10H,1-8H2;9H,1-8H2,(H,12,13);7H,2-6H2,1H3;4H,1-3H2;4*1H4;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide?
lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide has a molecular weight of 1331.31 g/mol, XLogP of 11.08, 9 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-chlorothiolane;1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylic acid;2-(1-isocyanatocyclohexyl)thiolane 1,1-dioxide;methane;methyl cyclohexanecarboxylate;methyl 1-(1,1-dioxothiolan-2-yl)cyclohexane-1-carboxylate;methyl 1-(thiolan-2-yl)cyclohexane-1-carboxylate;hydroxide is sourced from PubChem (CID 159433072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).