(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one

C18H20O2S2 — CID 14188352

IUPAC(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O)cc1
InChIInChI=1S/C18H20O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,18-19H,1-3H3/t14-/m0/s1
InChIKeyHMDWVUHMKXOESG-AWEZNQCLSA-N
MW332.49 g/mol
LogP4.46
Rot. Bonds6

About (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one

(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (PubChem CID 14188352) has the molecular formula C18H20O2S2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
PubChem CID14188352
Molecular FormulaC18H20O2S2
Molecular Weight332.49 g/mol
Exact Mass332.09
IUPAC Name(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one
SMILESCc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O)cc1
InChIInChI=1S/C18H20O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,18-19H,1-3H3/t14-/m0/s1
InChIKeyHMDWVUHMKXOESG-AWEZNQCLSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The IUPAC name of (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one (CID 14188352) is (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one.
What is the SMILES notation for (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The canonical SMILES for (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is Cc1ccc(SC(Sc2ccc(C)cc2)C(=O)[C@H](C)O)cc1.
What is the InChIKey of (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
The InChIKey is HMDWVUHMKXOESG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20O2S2/c1-12-4-8-15(9-5-12)21-18(17(20)14(3)19)22-16-10-6-13(2)7-11-16/h4-11,14,18-19H,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one?
(3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one has a molecular weight of 332.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]butan-2-one is sourced from PubChem (CID 14188352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).