2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

C9H14ClNO5S2 — CID 43091339

IUPAC2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O
InChIInChI=1S/C9H14ClNO5S2/c1-5(9(13)14)17-2-8(12)11-7-4-18(15,16)3-6(7)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyWXOSKTSILMEYAI-UHFFFAOYSA-N
MW315.80 g/mol
LogP-0.29
Rot. Bonds5

About 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid

2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43091339) has the molecular formula C9H14ClNO5S2 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43091339
Molecular FormulaC9H14ClNO5S2
Molecular Weight315.80 g/mol
Exact Mass315.00
IUPAC Name2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCC(SCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O
InChIInChI=1S/C9H14ClNO5S2/c1-5(9(13)14)17-2-8(12)11-7-4-18(15,16)3-6(7)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyWXOSKTSILMEYAI-UHFFFAOYSA-N
XLogP-0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43091339) is 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is CC(SCC(=O)NC1CS(=O)(=O)CC1Cl)C(=O)O.
What is the InChIKey of 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is WXOSKTSILMEYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO5S2/c1-5(9(13)14)17-2-8(12)11-7-4-18(15,16)3-6(7)10/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 315.80 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43091339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).