O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate

C29H28NOPS2 — CID 101236467

IUPACO-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NOPS2/c1-3-31-29(33)34-22-24-21-23(2)19-20-28(24)30-32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-21H,3,22H2,1-2H3
InChIKeyGKINTWOOSMHGHM-UHFFFAOYSA-N
MW501.66 g/mol
LogP7.36
Rot. Bonds7

About O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate

O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate (PubChem CID 101236467) has the molecular formula C29H28NOPS2 and a molecular weight of 501.66 g/mol. Its IUPAC name is O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
PubChem CID101236467
Molecular FormulaC29H28NOPS2
Molecular Weight501.66 g/mol
Exact Mass501.13
IUPAC NameO-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28NOPS2/c1-3-31-29(33)34-22-24-21-23(2)19-20-28(24)30-32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-21H,3,22H2,1-2H3
InChIKeyGKINTWOOSMHGHM-UHFFFAOYSA-N
XLogP7.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.66
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]-N-[[5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methyl]methanamine
CID 10417758
O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate
CID 89003152
[2-(dimethoxymethyl)-4-methylphenyl]imino-triphenyl-λ5-phosphane
CID 71531095
O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
CID 101173799
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
CID 10848620
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311
O-butyl benzylsulfanylmethanethioate
CID 22192
O-ethyl tritylsulfanylmethanethioate
CID 14898269
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605

Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate (CID 101236467) is O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate is CCOC(=S)SCc1cc(C)ccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate?
The InChIKey is GKINTWOOSMHGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28NOPS2/c1-3-31-29(33)34-22-24-21-23(2)19-20-28(24)30-32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-21H,3,22H2,1-2H3.
What are the key properties of O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate?
O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate has a molecular weight of 501.66 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate is sourced from PubChem (CID 101236467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).