1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one

C14H21ClOS — CID 102762930

IUPAC1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCc1cc(C(=O)CC(C)CC(C)(C)C)sc1Cl
InChIInChI=1S/C14H21ClOS/c1-9(8-14(3,4)5)6-11(16)12-7-10(2)13(15)17-12/h7,9H,6,8H2,1-5H3
InChIKeyDFRCMZVCVXZEDS-UHFFFAOYSA-N
MW272.84 g/mol
LogP5.36
Rot. Bonds4

About 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one

1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 102762930) has the molecular formula C14H21ClOS and a molecular weight of 272.84 g/mol. Its IUPAC name is 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
PubChem CID102762930
Molecular FormulaC14H21ClOS
Molecular Weight272.84 g/mol
Exact Mass272.10
IUPAC Name1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCc1cc(C(=O)CC(C)CC(C)(C)C)sc1Cl
InChIInChI=1S/C14H21ClOS/c1-9(8-14(3,4)5)6-11(16)12-7-10(2)13(15)17-12/h7,9H,6,8H2,1-5H3
InChIKeyDFRCMZVCVXZEDS-UHFFFAOYSA-N
XLogP5.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.84
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(5-chloro-4-methylthiophen-2-yl)ethanone
CID 102762735
4-(5-chloro-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 102763256
3,5,5-trimethyl-1-(3-methylthiophen-2-yl)hexan-1-one
CID 63492543
5-(5-chloro-4-methylthiophen-2-yl)-5,5-difluoro-3-methylpentanoic acid
CID 102764325
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-(5-chloro-4-methylthiophen-2-yl)-2-(2,5-dimethylphenyl)ethanone
CID 102762888
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102763898
1-(2-hydroxy-4-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 71365800
1-(5-chloro-4-methylthiophen-2-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 102762845
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
4,6,6-trimethyl-1-(2,4,6-trimethylphenyl)heptan-2-one
CID 114966057
manganese;3,5,5-trimethylhexanoic acid
CID 170844741

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one (CID 102762930) is 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one is Cc1cc(C(=O)CC(C)CC(C)(C)C)sc1Cl.
What is the InChIKey of 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is DFRCMZVCVXZEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClOS/c1-9(8-14(3,4)5)6-11(16)12-7-10(2)13(15)17-12/h7,9H,6,8H2,1-5H3.
What are the key properties of 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one?
1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 272.84 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methylthiophen-2-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 102762930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).