1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone

C16H23ClOS — CID 65402113

IUPAC1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C)(C)C1CCC(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H23ClOS/c1-16(2,3)12-6-4-11(5-7-12)14(18)10-13-8-9-15(17)19-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOBPXHFDVKSSZTF-UHFFFAOYSA-N
MW298.88 g/mol
LogP5.37
Rot. Bonds3

About 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone

1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone (PubChem CID 65402113) has the molecular formula C16H23ClOS and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
PubChem CID65402113
Molecular FormulaC16H23ClOS
Molecular Weight298.88 g/mol
Exact Mass298.12
IUPAC Name1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone
SMILESCC(C)(C)C1CCC(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H23ClOS/c1-16(2,3)12-6-4-11(5-7-12)14(18)10-13-8-9-15(17)19-13/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOBPXHFDVKSSZTF-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.88
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bicyclo[3.1.0]hexanyl)-2-(5-chlorothiophen-2-yl)ethanone
CID 114967512
1-(4-tert-butylcyclohexyl)-2-(2,3-dichlorophenyl)ethanone
CID 107307912
1-(4-tert-butylcyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 112642355
1-(4-tert-butylcyclohexyl)-2-(furan-2-yl)ethanone
CID 83171692
2-(5-chlorothiophen-2-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572587
1-(4-tert-butylcyclohexyl)-2-(4-methylphenyl)ethanone
CID 63527515
1-cyclobutyl-2-(5-ethylthiophen-2-yl)ethanone
CID 64982251
2-chloro-5-(3-chloro-2-cyclopropyl-2-methylpropyl)thiophene
CID 83150937
[4-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl]cyclohexyl]methanamine
CID 81011481
(2S)-2-[3-(5-chlorothiophen-2-yl)propanoylamino]-2-cyclopropylpropanoic acid
CID 97337376
3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 116611485
2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
CID 79971128

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone (CID 65402113) is 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone is CC(C)(C)C1CCC(C(=O)Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is OBPXHFDVKSSZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClOS/c1-16(2,3)12-6-4-11(5-7-12)14(18)10-13-8-9-15(17)19-13/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone?
1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 298.88 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 65402113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).