methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate

C16H22O2S — CID 82975836

IUPACmethyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSC1CCCC(C)C1
InChIInChI=1S/C16H22O2S/c1-12-6-5-8-14(10-12)19-11-13-7-3-4-9-15(13)16(17)18-2/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3
InChIKeyXXPFHPIPLOWKDT-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.29
Rot. Bonds4

About methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate

methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate (PubChem CID 82975836) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
PubChem CID82975836
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namemethyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSC1CCCC(C)C1
InChIInChI=1S/C16H22O2S/c1-12-6-5-8-14(10-12)19-11-13-7-3-4-9-15(13)16(17)18-2/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3
InChIKeyXXPFHPIPLOWKDT-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylcyclohexyl)sulfanylmethyl]benzohydrazide
CID 63580703
methyl 2-fluoro-4-[(3-methylcyclohexyl)sulfanylmethyl]benzoate
CID 106698651
methyl 2-(methylsulfanylmethyl)benzoate
CID 22072820
2-fluoro-N'-hydroxy-3-[(3-methylcyclohexyl)sulfanylmethyl]benzenecarboximidamide
CID 107118398
methyl 2-[[(2-methylcyclopentyl)methylamino]methyl]benzoate
CID 107417154
methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
CID 63995434
2-bromo-3-[(3-methylcyclohexyl)sulfanylmethyl]aniline
CID 114048829
3-[(3-methylcyclohexyl)sulfanylmethyl]pyridin-2-amine
CID 62721197
3-amino-4-[(3-methylcyclohexyl)sulfanylmethyl]benzamide
CID 62720802
methyl 1-[(1S,3S)-3-methylcyclohexyl]-2-oxopyridine-3-carboxylate
CID 158924385
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
1-[2-(3-methylcyclohexyl)sulfanylphenyl]ethanone
CID 62721722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate (CID 82975836) is methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSC1CCCC(C)C1.
What is the InChIKey of methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
The InChIKey is XXPFHPIPLOWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-6-5-8-14(10-12)19-11-13-7-3-4-9-15(13)16(17)18-2/h3-4,7,9,12,14H,5-6,8,10-11H2,1-2H3.
What are the key properties of methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate?
methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate has a molecular weight of 278.42 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylcyclohexyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 82975836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).