(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

C13H17ClOS — CID 107176311

IUPAC(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClOS/c1-13(2)8-4-3-5-9(13)12(15)10-6-7-11(14)16-10/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFGLUNVVDDIJHCE-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.80
Rot. Bonds2

About (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone

(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176311) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176311
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H17ClOS/c1-13(2)8-4-3-5-9(13)12(15)10-6-7-11(14)16-10/h6-7,9H,3-5,8H2,1-2H3
InChIKeyFGLUNVVDDIJHCE-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone (CID 107176311) is (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)c1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is FGLUNVVDDIJHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-13(2)8-4-3-5-9(13)12(15)10-6-7-11(14)16-10/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone?
(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 256.80 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).