(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone

C13H17ClOS — CID 103407872

IUPAC(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone
SMILESCc1csc(C(=O)C2CCCCCC2)c1Cl
InChIInChI=1S/C13H17ClOS/c1-9-8-16-13(11(9)14)12(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyIXBMEPDFDIQFTG-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.86
Rot. Bonds2

About (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone

(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone (PubChem CID 103407872) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone
PubChem CID103407872
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone
SMILESCc1csc(C(=O)C2CCCCCC2)c1Cl
InChIInChI=1S/C13H17ClOS/c1-9-8-16-13(11(9)14)12(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyIXBMEPDFDIQFTG-UHFFFAOYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406238
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
cyclooctyl-(3,4-dibromothiophen-2-yl)methanone
CID 79602537
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103401768
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-4-methylthiophene-2-carboxamide
CID 103405905
N-(2-amino-2-sulfanylideneethyl)-3-chloro-N-cyclopentyl-4-methylthiophene-2-carboxamide
CID 103401827
N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103404961
1-(3-chloro-4-methylthiophen-2-yl)-2-methylpropan-1-one
CID 103407395
(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
2-bromo-1-(3-chloro-4-methylthiophen-2-yl)ethanone
CID 103407197
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-3-chloro-4-methylthiophene-2-carboxamide
CID 103401824

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone (CID 103407872) is (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone is Cc1csc(C(=O)C2CCCCCC2)c1Cl.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone?
The InChIKey is IXBMEPDFDIQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-9-8-16-13(11(9)14)12(15)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone?
(3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone has a molecular weight of 256.80 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-cycloheptylmethanone is sourced from PubChem (CID 103407872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).