ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate

C17H24O3S — CID 106497946

IUPACethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSCc2ccccc2)CC1
InChIInChI=1S/C17H24O3S/c1-2-20-16(18)15-8-10-17(19,11-9-15)13-21-12-14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3
InChIKeyVDUZXUMJBLSRGF-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.40
Rot. Bonds6

About ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate

ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate (PubChem CID 106497946) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
PubChem CID106497946
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Nameethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(CSCc2ccccc2)CC1
InChIInChI=1S/C17H24O3S/c1-2-20-16(18)15-8-10-17(19,11-9-15)13-21-12-14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3
InChIKeyVDUZXUMJBLSRGF-UHFFFAOYSA-N
XLogP3.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-hydroxy-4-(propylsulfanylmethyl)cyclohexane-1-carboxylate
CID 106498025
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 4-hydroxy-4-[(3-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106498084
ethyl 4-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498182
ethyl 4-[2-(diethylamino)ethylsulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498169
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
ethyl 4-[(3-amino-2-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498112
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl 4-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498109
ethyl 4-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498100
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate (CID 106497946) is ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(CSCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is VDUZXUMJBLSRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-20-16(18)15-8-10-17(19,11-9-15)13-21-12-14-6-4-3-5-7-14/h3-7,15,19H,2,8-13H2,1H3.
What are the key properties of ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate?
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 308.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 106497946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).