(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one

C11H20O2S — CID 101351769

IUPAC(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one
SMILESCCCCC[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-10(12)9-8-14-7-6-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyZXYMCGUNPSHBFK-UWVGGRQHSA-N
MW216.35 g/mol
LogP2.25
Rot. Bonds5

About (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one

(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one (PubChem CID 101351769) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one
PubChem CID101351769
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one
SMILESCCCCC[C@H](O)[C@@H]1CSCCC1=O
InChIInChI=1S/C11H20O2S/c1-2-3-4-5-10(12)9-8-14-7-6-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyZXYMCGUNPSHBFK-UWVGGRQHSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one?
The IUPAC name of (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one (CID 101351769) is (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one.
What is the SMILES notation for (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one?
The canonical SMILES for (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one is CCCCC[C@H](O)[C@@H]1CSCCC1=O.
What is the InChIKey of (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one?
The InChIKey is ZXYMCGUNPSHBFK-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-3-4-5-10(12)9-8-14-7-6-11(9)13/h9-10,12H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one?
(3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one has a molecular weight of 216.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-hydroxyhexyl]thian-4-one is sourced from PubChem (CID 101351769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).