(4S)-4-methyl-4-thiophen-3-ylhexan-2-one

C11H16OS — CID 137378766

IUPAC(4S)-4-methyl-4-thiophen-3-ylhexan-2-one
SMILESCC[C@@](C)(CC(C)=O)c1ccsc1
InChIInChI=1S/C11H16OS/c1-4-11(3,7-9(2)12)10-5-6-13-8-10/h5-6,8H,4,7H2,1-3H3/t11-/m0/s1
InChIKeyDFESRGKHCMYKOW-NSHDSACASA-N
MW196.31 g/mol
LogP3.39
Rot. Bonds4

About (4S)-4-methyl-4-thiophen-3-ylhexan-2-one

(4S)-4-methyl-4-thiophen-3-ylhexan-2-one (PubChem CID 137378766) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is (4S)-4-methyl-4-thiophen-3-ylhexan-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-thiophen-3-ylhexan-2-one
PubChem CID137378766
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name(4S)-4-methyl-4-thiophen-3-ylhexan-2-one
SMILESCC[C@@](C)(CC(C)=O)c1ccsc1
InChIInChI=1S/C11H16OS/c1-4-11(3,7-9(2)12)10-5-6-13-8-10/h5-6,8H,4,7H2,1-3H3/t11-/m0/s1
InChIKeyDFESRGKHCMYKOW-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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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-thiophen-3-ylhexan-2-one?
The IUPAC name of (4S)-4-methyl-4-thiophen-3-ylhexan-2-one (CID 137378766) is (4S)-4-methyl-4-thiophen-3-ylhexan-2-one.
What is the SMILES notation for (4S)-4-methyl-4-thiophen-3-ylhexan-2-one?
The canonical SMILES for (4S)-4-methyl-4-thiophen-3-ylhexan-2-one is CC[C@@](C)(CC(C)=O)c1ccsc1.
What is the InChIKey of (4S)-4-methyl-4-thiophen-3-ylhexan-2-one?
The InChIKey is DFESRGKHCMYKOW-NSHDSACASA-N. The full InChI is InChI=1S/C11H16OS/c1-4-11(3,7-9(2)12)10-5-6-13-8-10/h5-6,8H,4,7H2,1-3H3/t11-/m0/s1.
What are the key properties of (4S)-4-methyl-4-thiophen-3-ylhexan-2-one?
(4S)-4-methyl-4-thiophen-3-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-3-ylhexan-2-one is sourced from PubChem (CID 137378766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).