hexyl 4-methyldithiolane-4-carboxylate

C11H20O2S2 — CID 45111591

IUPAChexyl 4-methyldithiolane-4-carboxylate
SMILESCCCCCCOC(=O)C1(C)CSSC1
InChIInChI=1S/C11H20O2S2/c1-3-4-5-6-7-13-10(12)11(2)8-14-15-9-11/h3-9H2,1-2H3
InChIKeyNREOFZLCDUWUIF-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.51
Rot. Bonds6

About hexyl 4-methyldithiolane-4-carboxylate

hexyl 4-methyldithiolane-4-carboxylate (PubChem CID 45111591) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is hexyl 4-methyldithiolane-4-carboxylate.

Molecular Properties

Compound Namehexyl 4-methyldithiolane-4-carboxylate
PubChem CID45111591
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Namehexyl 4-methyldithiolane-4-carboxylate
SMILESCCCCCCOC(=O)C1(C)CSSC1
InChIInChI=1S/C11H20O2S2/c1-3-4-5-6-7-13-10(12)11(2)8-14-15-9-11/h3-9H2,1-2H3
InChIKeyNREOFZLCDUWUIF-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octadecyl 2-methyloxirane-2-carboxylate
CID 86241443
butyl 3-methylazetidine-3-carboxylate
CID 174909685
tridecyl adamantane-1-carboxylate
CID 585445
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
octadecyl 4-amino-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766540
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692

Frequently Asked Questions

What is the IUPAC name of hexyl 4-methyldithiolane-4-carboxylate?
The IUPAC name of hexyl 4-methyldithiolane-4-carboxylate (CID 45111591) is hexyl 4-methyldithiolane-4-carboxylate.
What is the SMILES notation for hexyl 4-methyldithiolane-4-carboxylate?
The canonical SMILES for hexyl 4-methyldithiolane-4-carboxylate is CCCCCCOC(=O)C1(C)CSSC1.
What is the InChIKey of hexyl 4-methyldithiolane-4-carboxylate?
The InChIKey is NREOFZLCDUWUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-3-4-5-6-7-13-10(12)11(2)8-14-15-9-11/h3-9H2,1-2H3.
What are the key properties of hexyl 4-methyldithiolane-4-carboxylate?
hexyl 4-methyldithiolane-4-carboxylate has a molecular weight of 248.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-methyldithiolane-4-carboxylate is sourced from PubChem (CID 45111591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).