(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol

C19H20O3S2 — CID 6010473

IUPAC(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
SMILESCC(C)(O)/C(=C/C=C/S(=O)(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H20O3S2/c1-19(2,20)18(23-16-10-5-3-6-11-16)14-9-15-24(21,22)17-12-7-4-8-13-17/h3-15,20H,1-2H3/b15-9+,18-14-
InChIKeyYRFYHVQFGQGRFR-IATADAHLSA-N
MW360.50 g/mol
LogP4.42
Rot. Bonds6

About (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol

(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol (PubChem CID 6010473) has the molecular formula C19H20O3S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
PubChem CID6010473
Molecular FormulaC19H20O3S2
Molecular Weight360.50 g/mol
Exact Mass360.09
IUPAC Name(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol
SMILESCC(C)(O)/C(=C/C=C/S(=O)(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C19H20O3S2/c1-19(2,20)18(23-16-10-5-3-6-11-16)14-9-15-24(21,22)17-12-7-4-8-13-17/h3-15,20H,1-2H3/b15-9+,18-14-
InChIKeyYRFYHVQFGQGRFR-IATADAHLSA-N
XLogP4.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol?
The IUPAC name of (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol (CID 6010473) is (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol.
What is the SMILES notation for (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol?
The canonical SMILES for (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol is CC(C)(O)/C(=C/C=C/S(=O)(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol?
The InChIKey is YRFYHVQFGQGRFR-IATADAHLSA-N. The full InChI is InChI=1S/C19H20O3S2/c1-19(2,20)18(23-16-10-5-3-6-11-16)14-9-15-24(21,22)17-12-7-4-8-13-17/h3-15,20H,1-2H3/b15-9+,18-14-.
What are the key properties of (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol?
(3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol has a molecular weight of 360.50 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(benzenesulfonyl)-2-methyl-3-phenylsulfanylhexa-3,5-dien-2-ol is sourced from PubChem (CID 6010473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).