2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid

C8H16ClNO4S2 — CID 88604328

IUPAC2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCCS(=O)(=O)CCCl
InChIInChI=1S/C8H16ClNO4S2/c9-2-5-16(13,14)4-1-3-10-7(6-15)8(11)12/h7,10,15H,1-6H2,(H,11,12)
InChIKeyNYVUGPOWOWSNLQ-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.00
Rot. Bonds9

About 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid

2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid (PubChem CID 88604328) has the molecular formula C8H16ClNO4S2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
PubChem CID88604328
Molecular FormulaC8H16ClNO4S2
Molecular Weight289.81 g/mol
Exact Mass289.02
IUPAC Name2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)NCCCS(=O)(=O)CCCl
InChIInChI=1S/C8H16ClNO4S2/c9-2-5-16(13,14)4-1-3-10-7(6-15)8(11)12/h7,10,15H,1-6H2,(H,11,12)
InChIKeyNYVUGPOWOWSNLQ-UHFFFAOYSA-N
XLogP0.00
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid (CID 88604328) is 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid is O=C(O)C(CS)NCCCS(=O)(=O)CCCl.
What is the InChIKey of 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
The InChIKey is NYVUGPOWOWSNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO4S2/c9-2-5-16(13,14)4-1-3-10-7(6-15)8(11)12/h7,10,15H,1-6H2,(H,11,12).
What are the key properties of 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid?
2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid has a molecular weight of 289.81 g/mol, XLogP of 0.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloroethylsulfonyl)propylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 88604328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).