(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one

C9H16O2S — CID 11788731

IUPAC(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
SMILESCC(C)[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C9H16O2S/c1-6(2)9(11)7-5-12-4-3-8(7)10/h6-7,9,11H,3-5H2,1-2H3/t7-,9+/m1/s1
InChIKeyHYCCMYOTSVBXQB-APPZFPTMSA-N
MW188.29 g/mol
LogP1.33
Rot. Bonds2

About (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one

(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one (PubChem CID 11788731) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
PubChem CID11788731
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one
SMILESCC(C)[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C9H16O2S/c1-6(2)9(11)7-5-12-4-3-8(7)10/h6-7,9,11H,3-5H2,1-2H3/t7-,9+/m1/s1
InChIKeyHYCCMYOTSVBXQB-APPZFPTMSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-2,6-dimethyl-tetrahydro-thiopyran-3-carbaldehyde
CID 85865220
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
CID 132558128
O-ethyl (2-hydroxy-4-oxo-3-propylhexyl)sulfanylmethanethioate
CID 134890943
(3R,4S)-1-tert-butylsulfinyl-4-hydroxy-3-methylhexan-2-one
CID 101237271
3-(1-Hydroxypropyl)thian-4-one
CID 17818616
4-Hydroxy-4-(thian-3-yl)butan-2-one
CID 19930558
(3S,4R)-4-hydroxy-3-methyl-6-methylsulfanylhexan-2-one
CID 59923978
(4S)-3-ethyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-methylthian-2-one
CID 135173818
3-Acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
(4R,5S)-2-(1,3-dithian-2-yl)-5-hydroxy-2,4-dimethylhexan-3-one
CID 145515896

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one?
The IUPAC name of (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one (CID 11788731) is (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one is CC(C)[C@H](O)[C@@H]1CSCCC1=O.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one?
The InChIKey is HYCCMYOTSVBXQB-APPZFPTMSA-N. The full InChI is InChI=1S/C9H16O2S/c1-6(2)9(11)7-5-12-4-3-8(7)10/h6-7,9,11H,3-5H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one?
(3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one has a molecular weight of 188.29 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxy-2-methylpropyl]thian-4-one is sourced from PubChem (CID 11788731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).