methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane

C16H29BO4S — CID 161015144

IUPACmethyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
SMILESCOC(=O)[C@H]1CC(B2OC(C)(C)C(C)(C)O2)=CCC1(C)C.S
InChIInChI=1S/C16H27BO4.H2S/c1-14(2)9-8-11(10-12(14)13(18)19-7)17-20-15(3,4)16(5,6)21-17;/h8,12H,9-10H2,1-7H3;1H2/t12-;/m1./s1
InChIKeyTXPVUBBFZJZQHV-UTONKHPSSA-N
MW328.28 g/mol
LogP3.27
Rot. Bonds2

About methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane

methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane (PubChem CID 161015144) has the molecular formula C16H29BO4S and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
PubChem CID161015144
Molecular FormulaC16H29BO4S
Molecular Weight328.28 g/mol
Exact Mass328.19
IUPAC Namemethyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane
SMILESCOC(=O)[C@H]1CC(B2OC(C)(C)C(C)(C)O2)=CCC1(C)C.S
InChIInChI=1S/C16H27BO4.H2S/c1-14(2)9-8-11(10-12(14)13(18)19-7)17-20-15(3,4)16(5,6)21-17;/h8,12H,9-10H2,1-7H3;1H2/t12-;/m1./s1
InChIKeyTXPVUBBFZJZQHV-UTONKHPSSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 140813852
methyl 6,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 90041550
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 142729657
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 123383225
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-amine
CID 174069837
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684072
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-2-carboxylic acid
CID 123182386
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
dipropan-2-yl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1,1-dicarboxylate
CID 123641384
ditert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 155672791

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane?
The IUPAC name of methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane (CID 161015144) is methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane.
What is the SMILES notation for methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane?
The canonical SMILES for methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane is COC(=O)[C@H]1CC(B2OC(C)(C)C(C)(C)O2)=CCC1(C)C.S.
What is the InChIKey of methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane?
The InChIKey is TXPVUBBFZJZQHV-UTONKHPSSA-N. The full InChI is InChI=1S/C16H27BO4.H2S/c1-14(2)9-8-11(10-12(14)13(18)19-7)17-20-15(3,4)16(5,6)21-17;/h8,12H,9-10H2,1-7H3;1H2/t12-;/m1./s1.
What are the key properties of methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane?
methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane has a molecular weight of 328.28 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-6,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;sulfane is sourced from PubChem (CID 161015144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).