methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate

C16H18O3S — CID 11694961

IUPACmethyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)SCc1ccccc1
InChIInChI=1S/C16H18O3S/c1-19-15(17)13-9-5-6-10-14(13)16(18)20-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyQECVMSKGXCMDSO-KGLIPLIRSA-N
MW290.38 g/mol
LogP3.20
Rot. Bonds4

About methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate

methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate (PubChem CID 11694961) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
PubChem CID11694961
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Namemethyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)SCc1ccccc1
InChIInChI=1S/C16H18O3S/c1-19-15(17)13-9-5-6-10-14(13)16(18)20-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyQECVMSKGXCMDSO-KGLIPLIRSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 3-(benzylthio)-2-methylpropionate
CID 220029
Methyl 5-[4-(5-tert-butyl-1,3-dithian-2-yl)phenyl]pent-4-ynoate
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2-(Benzylsulfanyl)-3-methylbutanoic acid
CID 18072176
1-(Methoxycarbonyl)ethyl benzodithioate
CID 86274493
Methyl diphenylmethylmercaptoacetate
CID 11231102
3-(Benzylsulfanyl)-3-methylbutanoic acid
CID 14969982
(3R)-3-benzylthio-3-carboxypropionic acid methyl ester
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CID 11184320

Frequently Asked Questions

What is the IUPAC name of methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate (CID 11694961) is methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)SCc1ccccc1.
What is the InChIKey of methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
The InChIKey is QECVMSKGXCMDSO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18O3S/c1-19-15(17)13-9-5-6-10-14(13)16(18)20-11-12-7-3-2-4-8-12/h2-8,13-14H,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate?
methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate has a molecular weight of 290.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,6S)-6-benzylsulfanylcarbonylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11694961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).