2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid

C17H17Br2ClNO2PS3 — CID 88779049

IUPAC2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCl)CP(=S)(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1
InChIInChI=1S/C17H17Br2ClNO2PS3/c18-13-1-5-15(6-2-13)26-24(25,12-21(10-9-20)11-17(22)23)27-16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,22,23)
InChIKeyNQOQFBJKCAOMLY-UHFFFAOYSA-N
MW589.76 g/mol
LogP6.99
Rot. Bonds10

About 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid

2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid (PubChem CID 88779049) has the molecular formula C17H17Br2ClNO2PS3 and a molecular weight of 589.76 g/mol. Its IUPAC name is 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid
PubChem CID88779049
Molecular FormulaC17H17Br2ClNO2PS3
Molecular Weight589.76 g/mol
Exact Mass586.82
IUPAC Name2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid
SMILESO=C(O)CN(CCCl)CP(=S)(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1
InChIInChI=1S/C17H17Br2ClNO2PS3/c18-13-1-5-15(6-2-13)26-24(25,12-21(10-9-20)11-17(22)23)27-16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,22,23)
InChIKeyNQOQFBJKCAOMLY-UHFFFAOYSA-N
XLogP6.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid?
The IUPAC name of 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid (CID 88779049) is 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid.
What is the SMILES notation for 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid?
The canonical SMILES for 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid is O=C(O)CN(CCCl)CP(=S)(Sc1ccc(Br)cc1)Sc1ccc(Br)cc1.
What is the InChIKey of 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid?
The InChIKey is NQOQFBJKCAOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClNO2PS3/c18-13-1-5-15(6-2-13)26-24(25,12-21(10-9-20)11-17(22)23)27-16-7-3-14(19)4-8-16/h1-8H,9-12H2,(H,22,23).
What are the key properties of 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid?
2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid has a molecular weight of 589.76 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(4-bromophenyl)sulfanyl]phosphinothioylmethyl-(2-chloroethyl)amino]acetic acid is sourced from PubChem (CID 88779049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).