(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one

C18H16OS2 — CID 10267545

IUPAC(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one
SMILESCS/C(=C\C(=O)/C=C(\S)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16OS2/c1-21-18(15-10-6-3-7-11-15)13-16(19)12-17(20)14-8-4-2-5-9-14/h2-13,20H,1H3/b17-12-,18-13-
InChIKeyVXEAPCQTCDKOEL-MZGHLJKDSA-N
MW312.46 g/mol
LogP4.93
Rot. Bonds5

About (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one

(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one (PubChem CID 10267545) has the molecular formula C18H16OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one
PubChem CID10267545
Molecular FormulaC18H16OS2
Molecular Weight312.46 g/mol
Exact Mass312.06
IUPAC Name(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one
SMILESCS/C(=C\C(=O)/C=C(\S)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16OS2/c1-21-18(15-10-6-3-7-11-15)13-16(19)12-17(20)14-8-4-2-5-9-14/h2-13,20H,1H3/b17-12-,18-13-
InChIKeyVXEAPCQTCDKOEL-MZGHLJKDSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-phenyl (Z)-3-phenyl-3-sulfanylprop-2-enethioate
CID 87476824
(2Z,4Z)-3-amino-5-phenyl-5-sulfanylpenta-2,4-dienoic acid;ethane
CID 143017894
1-[(Z)-2-methylsulfanyl-2-phenylethenyl]pyrrolidine
CID 134854011
(E)-2-methylsulfanyl-1,2-diphenylethenethiol
CID 3004109
(Z)-2-amino-1-phenylethenethiol
CID 89189734
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
CID 87087528
CID 87087528
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
3-bromo-2-methylsulfanyl-1-phenylbut-2-en-1-one
CID 123763359
(E)-4-oxo-2-phenyl-4-sulfanylbut-2-enoic acid
CID 87803476
(Z)-4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 87803480
4-oxo-3-phenyl-4-sulfanylbut-2-enoic acid
CID 57141144

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one?
The IUPAC name of (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one (CID 10267545) is (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one?
The canonical SMILES for (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one is CS/C(=C\C(=O)/C=C(\S)c1ccccc1)c1ccccc1.
What is the InChIKey of (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one?
The InChIKey is VXEAPCQTCDKOEL-MZGHLJKDSA-N. The full InChI is InChI=1S/C18H16OS2/c1-21-18(15-10-6-3-7-11-15)13-16(19)12-17(20)14-8-4-2-5-9-14/h2-13,20H,1H3/b17-12-,18-13-.
What are the key properties of (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one?
(1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one has a molecular weight of 312.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-1-methylsulfanyl-1,5-diphenyl-5-sulfanylpenta-1,4-dien-3-one is sourced from PubChem (CID 10267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).