(4S)-4-methyl-4-thiophen-2-ylhexan-2-one

C11H16OS — CID 134957090

IUPAC(4S)-4-methyl-4-thiophen-2-ylhexan-2-one
SMILESCC[C@@](C)(CC(C)=O)c1cccs1
InChIInChI=1S/C11H16OS/c1-4-11(3,8-9(2)12)10-6-5-7-13-10/h5-7H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyUNFJGAAIRDFONU-NSHDSACASA-N
MW196.31 g/mol
LogP3.39
Rot. Bonds4

About (4S)-4-methyl-4-thiophen-2-ylhexan-2-one

(4S)-4-methyl-4-thiophen-2-ylhexan-2-one (PubChem CID 134957090) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (4S)-4-methyl-4-thiophen-2-ylhexan-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-thiophen-2-ylhexan-2-one
PubChem CID134957090
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(4S)-4-methyl-4-thiophen-2-ylhexan-2-one
SMILESCC[C@@](C)(CC(C)=O)c1cccs1
InChIInChI=1S/C11H16OS/c1-4-11(3,8-9(2)12)10-6-5-7-13-10/h5-7H,4,8H2,1-3H3/t11-/m0/s1
InChIKeyUNFJGAAIRDFONU-NSHDSACASA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Thienyl)acetone
CID 529394
2-(n-Heptanoyl)thiophene
CID 141581
2,2-Dimethyl-1-(thiophen-2-yl)propan-1-one
CID 2776976
(3E)-3-[(Thiophen-2-YL)methylidene]-[1,1'-BI(cyclopentane)]-2-one
CID 16187665
3-(Thiophen-3-yl)cyclohex-2-enone
CID 10866911
2-Octanoylthiophene
CID 141582
5,5-Dimethyl-3-thiophen-2-ylcyclohex-2-en-1-one
CID 24747167
3-(Thiophen-2-yl)cyclohex-2-enone
CID 14789268
4,5,6,7-Tetrahydro-1-benzothiophen-6-one
CID 14248471
4H,5H,6H,7H,8H-cyclohepta[b]thiophen-5-one
CID 59738009
2-Methylidene-5-thiophen-2-ylcyclohexane-1,3-dione
CID 141958739
2-Methyl-5-thiophen-2-yl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
CID 2818669

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-thiophen-2-ylhexan-2-one?
The IUPAC name of (4S)-4-methyl-4-thiophen-2-ylhexan-2-one (CID 134957090) is (4S)-4-methyl-4-thiophen-2-ylhexan-2-one.
What is the SMILES notation for (4S)-4-methyl-4-thiophen-2-ylhexan-2-one?
The canonical SMILES for (4S)-4-methyl-4-thiophen-2-ylhexan-2-one is CC[C@@](C)(CC(C)=O)c1cccs1.
What is the InChIKey of (4S)-4-methyl-4-thiophen-2-ylhexan-2-one?
The InChIKey is UNFJGAAIRDFONU-NSHDSACASA-N. The full InChI is InChI=1S/C11H16OS/c1-4-11(3,8-9(2)12)10-6-5-7-13-10/h5-7H,4,8H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-4-thiophen-2-ylhexan-2-one?
(4S)-4-methyl-4-thiophen-2-ylhexan-2-one has a molecular weight of 196.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-thiophen-2-ylhexan-2-one is sourced from PubChem (CID 134957090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).