2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid

C13H16ClNO2S — CID 114285261

IUPAC2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid
SMILESCC1CSCC1N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2S/c1-9-7-18-8-12(9)15(6-13(16)17)11-4-2-3-10(14)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,17)
InChIKeyVVKPIGZOHZDUMV-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.98
Rot. Bonds4

About 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid

2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid (PubChem CID 114285261) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid
PubChem CID114285261
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid
SMILESCC1CSCC1N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2S/c1-9-7-18-8-12(9)15(6-13(16)17)11-4-2-3-10(14)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,17)
InChIKeyVVKPIGZOHZDUMV-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-cyclopentylanilino)acetic acid
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2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
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CID 65057695
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499
2-(N-[2-(aminomethyl)-2-ethylbutanoyl]-3-chloroanilino)acetic acid
CID 115432306
2-(3-chloro-N-(2,2,3,3-tetramethylcyclopropanecarbonyl)anilino)acetic acid
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2-[N-(carboxymethyl)-3-chloroanilino]acetate
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2-(3-chloro-N-(2-phenylacetyl)anilino)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid (CID 114285261) is 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid is CC1CSCC1N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid?
The InChIKey is VVKPIGZOHZDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-9-7-18-8-12(9)15(6-13(16)17)11-4-2-3-10(14)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid?
2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid has a molecular weight of 285.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid is sourced from PubChem (CID 114285261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).