(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one

C31H29OPS — CID 102083814

IUPAC(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one
SMILESCCCC/C(=C(/C(=O)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29OPS/c1-2-3-24-29(25-16-8-4-9-17-25)31(30(32)26-18-10-5-11-19-26)33(34,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23H,2-3,24H2,1H3/b31-29+
InChIKeyMNOLMJITLCKQIW-OWWNRXNESA-N
MW480.61 g/mol
LogP7.60
Rot. Bonds9

About (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one

(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one (PubChem CID 102083814) has the molecular formula C31H29OPS and a molecular weight of 480.61 g/mol. Its IUPAC name is (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one
PubChem CID102083814
Molecular FormulaC31H29OPS
Molecular Weight480.61 g/mol
Exact Mass480.17
IUPAC Name(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one
SMILESCCCC/C(=C(/C(=O)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29OPS/c1-2-3-24-29(25-16-8-4-9-17-25)31(30(32)26-18-10-5-11-19-26)33(34,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23H,2-3,24H2,1H3/b31-29+
InChIKeyMNOLMJITLCKQIW-OWWNRXNESA-N
XLogP7.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluorohex-1-en-2-yl-diphenyl-sulfanylidene-lambda5-phosphane
CID 11099759
8-phenyltetradec-7-en-7-ylbenzene
CID 141438246
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
2-hydroxyimino-1-phenylhexan-1-one
CID 71332647
ethane;1-phenylpentan-1-one
CID 143728184
2-(1-phenylpentylidene)propanedinitrile
CID 3597720
diphenylphosphinothioyl(phenyl)methanone
CID 54293875
2-methoxy-3-phenylundec-2-enoic acid
CID 54315676
pentanoyloxy(phenyl)phosphinic acid
CID 174749674
dibutoxy-phenyl-sulfanylidene-lambda5-phosphane
CID 10968132
1,1-difluorohept-1-en-2-ylbenzene
CID 10954812
(Z)-2-butyl-3-phenylhept-2-enenitrile
CID 164676180

Frequently Asked Questions

What is the IUPAC name of (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one?
The IUPAC name of (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one (CID 102083814) is (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one.
What is the SMILES notation for (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one?
The canonical SMILES for (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one is CCCC/C(=C(/C(=O)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one?
The InChIKey is MNOLMJITLCKQIW-OWWNRXNESA-N. The full InChI is InChI=1S/C31H29OPS/c1-2-3-24-29(25-16-8-4-9-17-25)31(30(32)26-18-10-5-11-19-26)33(34,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h4-23H,2-3,24H2,1H3/b31-29+.
What are the key properties of (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one?
(E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one has a molecular weight of 480.61 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diphenylphosphinothioyl-1,3-diphenylhept-2-en-1-one is sourced from PubChem (CID 102083814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).