(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one

C12H22O3S — CID 89324420

IUPAC(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one
SMILESC=CC[C@@H](O)CCCC(=O)C(C)(C)COS
InChIInChI=1S/C12H22O3S/c1-4-6-10(13)7-5-8-11(14)12(2,3)9-15-16/h4,10,13,16H,1,5-9H2,2-3H3/t10-/m1/s1
InChIKeyWNMYNYXVBULRPE-SNVBAGLBSA-N
MW246.37 g/mol
LogP2.55
Rot. Bonds9

About (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one

(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one (PubChem CID 89324420) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one.

Molecular Properties

Compound Name(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one
PubChem CID89324420
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one
SMILESC=CC[C@@H](O)CCCC(=O)C(C)(C)COS
InChIInChI=1S/C12H22O3S/c1-4-6-10(13)7-5-8-11(14)12(2,3)9-15-16/h4,10,13,16H,1,5-9H2,2-3H3/t10-/m1/s1
InChIKeyWNMYNYXVBULRPE-SNVBAGLBSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one?
The IUPAC name of (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one (CID 89324420) is (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one.
What is the SMILES notation for (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one?
The canonical SMILES for (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one is C=CC[C@@H](O)CCCC(=O)C(C)(C)COS.
What is the InChIKey of (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one?
The InChIKey is WNMYNYXVBULRPE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22O3S/c1-4-6-10(13)7-5-8-11(14)12(2,3)9-15-16/h4,10,13,16H,1,5-9H2,2-3H3/t10-/m1/s1.
What are the key properties of (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one?
(7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one has a molecular weight of 246.37 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-2,2-dimethyl-1-sulfanyloxydec-9-en-3-one is sourced from PubChem (CID 89324420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).