O-ethyl 2-benzyl-3-cyclohexylpropanethioate

C18H26OS — CID 19767731

IUPACO-ethyl 2-benzyl-3-cyclohexylpropanethioate
SMILESCCOC(=S)C(Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H26OS/c1-2-19-18(20)17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3
InChIKeyHDAOCXOSTKUFKP-UHFFFAOYSA-N
MW290.47 g/mol
LogP5.18
Rot. Bonds6

About O-ethyl 2-benzyl-3-cyclohexylpropanethioate

O-ethyl 2-benzyl-3-cyclohexylpropanethioate (PubChem CID 19767731) has the molecular formula C18H26OS and a molecular weight of 290.47 g/mol. Its IUPAC name is O-ethyl 2-benzyl-3-cyclohexylpropanethioate.

Molecular Properties

Compound NameO-ethyl 2-benzyl-3-cyclohexylpropanethioate
PubChem CID19767731
Molecular FormulaC18H26OS
Molecular Weight290.47 g/mol
Exact Mass290.17
IUPAC NameO-ethyl 2-benzyl-3-cyclohexylpropanethioate
SMILESCCOC(=S)C(Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C18H26OS/c1-2-19-18(20)17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3
InChIKeyHDAOCXOSTKUFKP-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 2-benzyl-4,4-dimethylpentanethioate
CID 56605697
O-ethyl 2-benzyl-6-chlorohexanethioate
CID 139621512
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
[2-(cyclohexylmethyl)-3-methylbutyl]benzene
CID 54237378
2-benzyl-3-cyclohexylpropan-1-ol
CID 66060213
1-cyclohexyl-N-ethyl-3-phenylpropan-2-amine
CID 55188118
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
1-cycloheptyl-N-methyl-3-phenylpropan-2-amine
CID 114458143
ethyl 2-(cyclohexylmethyl)-3-[2-[hydroxy(diphenyl)silyl]phenyl]propanoate
CID 10743080
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
2-benzyl-4-oxo-4-phenylbutanoic acid;2-(cyclohexylmethyl)-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 161449495

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-benzyl-3-cyclohexylpropanethioate?
The IUPAC name of O-ethyl 2-benzyl-3-cyclohexylpropanethioate (CID 19767731) is O-ethyl 2-benzyl-3-cyclohexylpropanethioate.
What is the SMILES notation for O-ethyl 2-benzyl-3-cyclohexylpropanethioate?
The canonical SMILES for O-ethyl 2-benzyl-3-cyclohexylpropanethioate is CCOC(=S)C(Cc1ccccc1)CC1CCCCC1.
What is the InChIKey of O-ethyl 2-benzyl-3-cyclohexylpropanethioate?
The InChIKey is HDAOCXOSTKUFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26OS/c1-2-19-18(20)17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3.
What are the key properties of O-ethyl 2-benzyl-3-cyclohexylpropanethioate?
O-ethyl 2-benzyl-3-cyclohexylpropanethioate has a molecular weight of 290.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-benzyl-3-cyclohexylpropanethioate is sourced from PubChem (CID 19767731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).