3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile

C29H27ClNPS — CID 14995202

IUPAC3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H27ClNPS/c1-24(21-31)23-33-29-19-11-12-25(20-29)22-32(30,26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,24H,22-23H2,1H3
InChIKeyGFPNODGAMQKCJR-UHFFFAOYSA-N
MW488.04 g/mol
LogP7.12
Rot. Bonds8

About 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile

3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile (PubChem CID 14995202) has the molecular formula C29H27ClNPS and a molecular weight of 488.04 g/mol. Its IUPAC name is 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile
PubChem CID14995202
Molecular FormulaC29H27ClNPS
Molecular Weight488.04 g/mol
Exact Mass487.13
IUPAC Name3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile
SMILESCC(C#N)CSc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C29H27ClNPS/c1-24(21-31)23-33-29-19-11-12-25(20-29)22-32(30,26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,24H,22-23H2,1H3
InChIKeyGFPNODGAMQKCJR-UHFFFAOYSA-N
XLogP7.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995198
4-[4-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]-2-methylbutanenitrile
CID 14995199
3-(3-chlorophenyl)sulfanyl-2-phenylpropanenitrile
CID 64537162
2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
CID 84677109
3-(4-bromophenyl)sulfanyl-2-methylpropanenitrile
CID 43093176
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
[3-(2-fluoropropylsulfanyl)phenyl]methanamine
CID 84669018
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
1-[3-(2-phenylethylsulfanyl)phenyl]ethanol
CID 64665944
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
(2R)-3-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 8850756

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile?
The IUPAC name of 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile (CID 14995202) is 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile.
What is the SMILES notation for 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile?
The canonical SMILES for 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile is CC(C#N)CSc1cccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile?
The InChIKey is GFPNODGAMQKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClNPS/c1-24(21-31)23-33-29-19-11-12-25(20-29)22-32(30,26-13-5-2-6-14-26,27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-20,24H,22-23H2,1H3.
What are the key properties of 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile?
3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile has a molecular weight of 488.04 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[chloro(triphenyl)-lambda5-phosphanyl]methyl]phenyl]sulfanyl-2-methylpropanenitrile is sourced from PubChem (CID 14995202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).