[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate

C18H26O3S — CID 132562295

IUPAC[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate
SMILESCSCCCC(OC(=O)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C18H26O3S/c1-22-14-8-11-16(18(20)12-6-3-7-13-18)21-17(19)15-9-4-2-5-10-15/h2,4-5,9-10,16,20H,3,6-8,11-14H2,1H3
InChIKeyFNJFQRTUXALHFO-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.05
Rot. Bonds7

About [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate

[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate (PubChem CID 132562295) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate.

Molecular Properties

Compound Name[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate
PubChem CID132562295
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate
SMILESCSCCCC(OC(=O)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C18H26O3S/c1-22-14-8-11-16(18(20)12-6-3-7-13-18)21-17(19)15-9-4-2-5-10-15/h2,4-5,9-10,16,20H,3,6-8,11-14H2,1H3
InChIKeyFNJFQRTUXALHFO-UHFFFAOYSA-N
XLogP4.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
1-hydroxydecyl benzoate
CID 54112556
1-phenylhexyl benzoate
CID 57263824
(1-cyclohexyl-2-hydroxyethyl) benzoate
CID 85344980
octan-3-yl benzoate
CID 12820016
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
1-[1-amino-2-(1-benzoyloxyethoxy)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 69150420
(7-bromo-2-oxoheptan-3-yl) benzoate
CID 122401542
decan-4-yl benzoate
CID 13141769
3-benzoyloxy-3-cyclohexylpropanoic acid
CID 170239924
[(1S)-1-[(1S,2S)-2-hydroxy-1-phenylcyclohexyl]-2-phenylethyl] benzoate
CID 102018464

Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate?
The IUPAC name of [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate (CID 132562295) is [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate.
What is the SMILES notation for [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate?
The canonical SMILES for [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate is CSCCCC(OC(=O)c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate?
The InChIKey is FNJFQRTUXALHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3S/c1-22-14-8-11-16(18(20)12-6-3-7-13-18)21-17(19)15-9-4-2-5-10-15/h2,4-5,9-10,16,20H,3,6-8,11-14H2,1H3.
What are the key properties of [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate?
[1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate has a molecular weight of 322.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxycyclohexyl)-4-methylsulfanylbutyl] benzoate is sourced from PubChem (CID 132562295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).