S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate

C33H27INOPS — CID 101374812

IUPACS-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
SMILESO=C(SCCc1ccccc1I)c1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H27INOPS/c34-31-22-12-10-14-26(31)24-25-38-33(36)30-21-11-13-23-32(30)35-37(27-15-4-1-5-16-27,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-23H,24-25H2
InChIKeyVUKWUHSUWFYWHM-UHFFFAOYSA-N
MW643.53 g/mol
LogP8.22
Rot. Bonds8

About S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate

S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate (PubChem CID 101374812) has the molecular formula C33H27INOPS and a molecular weight of 643.53 g/mol. Its IUPAC name is S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
PubChem CID101374812
Molecular FormulaC33H27INOPS
Molecular Weight643.53 g/mol
Exact Mass643.06
IUPAC NameS-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
SMILESO=C(SCCc1ccccc1I)c1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H27INOPS/c34-31-22-12-10-14-26(31)24-25-38-33(36)30-21-11-13-23-32(30)35-37(27-15-4-1-5-16-27,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-23H,24-25H2
InChIKeyVUKWUHSUWFYWHM-UHFFFAOYSA-N
XLogP8.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(2-iodophenyl)ethyl] 2-(azidomethyl)benzenecarbothioate
CID 11223984
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
2-(2-iodophenyl)ethanamine;hydrochloride
CID 20517474
2,2,2-trifluoro-N-[2-(2-iodophenyl)ethyl]-N-methylacetamide
CID 102470809
2-[(2-iodophenyl)methyl]propanedioic acid
CID 101269560
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-[(2-iodophenyl)methylsulfanyl]acetamide
CID 23089127
2-[(2-iodophenyl)methyl-methylamino]acetic acid
CID 66568489
6-(2-iodophenyl)hexan-3-one
CID 11623608
4-[(triphenyl-λ5-phosphanylidene)amino]benzoic acid
CID 11452277
1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one
CID 86212256
2-[2-[(2-iodobenzoyl)amino]phenyl]acetic acid
CID 62535711

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The IUPAC name of S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate (CID 101374812) is S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate.
What is the SMILES notation for S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The canonical SMILES for S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate is O=C(SCCc1ccccc1I)c1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
The InChIKey is VUKWUHSUWFYWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27INOPS/c34-31-22-12-10-14-26(31)24-25-38-33(36)30-21-11-13-23-32(30)35-37(27-15-4-1-5-16-27,28-17-6-2-7-18-28)29-19-8-3-9-20-29/h1-23H,24-25H2.
What are the key properties of S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate?
S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate has a molecular weight of 643.53 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-iodophenyl)ethyl] 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate is sourced from PubChem (CID 101374812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).