(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone

C13H18OS — CID 79991728

IUPAC(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)C1CCCC(C)C1
InChIInChI=1S/C13H18OS/c1-9-4-3-5-11(8-9)12(14)13-10(2)6-7-15-13/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyPRRRPGMXMCFWDP-UHFFFAOYSA-N
MW222.35 g/mol
LogP4.07
Rot. Bonds2

About (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone

(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone (PubChem CID 79991728) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone
PubChem CID79991728
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)C1CCCC(C)C1
InChIInChI=1S/C13H18OS/c1-9-4-3-5-11(8-9)12(14)13-10(2)6-7-15-13/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyPRRRPGMXMCFWDP-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone (CID 79991728) is (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)C1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is PRRRPGMXMCFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-9-4-3-5-11(8-9)12(14)13-10(2)6-7-15-13/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone?
(3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 222.35 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 79991728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).