1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol

C14H21ClOS — CID 81315214

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClOS/c1-10-8-13(2,3)6-7-14(10,16)9-11-4-5-12(15)17-11/h4-5,10,16H,6-9H2,1-3H3
InChIKeyNOVYGGCKHMEIMS-UHFFFAOYSA-N
MW272.84 g/mol
LogP4.52
Rot. Bonds2

About 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol

1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 81315214) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol
PubChem CID81315214
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClOS/c1-10-8-13(2,3)6-7-14(10,16)9-11-4-5-12(15)17-11/h4-5,10,16H,6-9H2,1-3H3
InChIKeyNOVYGGCKHMEIMS-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 103047716
2-[(5-chlorothiophen-2-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 113302823
1-[(4-iodophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81313908
1-[(3-chloro-4-pyridinyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314999
1-[(5-chlorothiophen-2-yl)methyl]cycloheptan-1-ol
CID 65147193
1-[(5-chlorothiophen-2-yl)methyl]-2-methylsulfonylcyclopentan-1-ol
CID 65154137
2,4,4-trimethyl-1-[(3-methylphenyl)methyl]cyclohexan-1-ol
CID 81314321
2-[(5-chlorothiophen-2-yl)methyl]-2-methylpyrrolidine
CID 66466900
4-[(5-chlorothiophen-2-yl)methyl]-1-azabicyclo[3.2.1]octan-4-ol
CID 105365921
1-[(2-bromo-5-fluorophenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81314859
1-[(5-chlorothiophen-2-yl)methyl]-4-propylcyclohexan-1-ol
CID 65147671
N-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80706144

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol (CID 81315214) is 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)Cc1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is NOVYGGCKHMEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClOS/c1-10-8-13(2,3)6-7-14(10,16)9-11-4-5-12(15)17-11/h4-5,10,16H,6-9H2,1-3H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol?
1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 272.84 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 81315214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).