2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid

C12H14ClNO2S — CID 65058138

IUPAC2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C12H14ClNO2S/c13-9-2-1-3-10(6-9)14(7-12(15)16)11-4-5-17-8-11/h1-3,6,11H,4-5,7-8H2,(H,15,16)
InChIKeyWGLFJSUETKQXED-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.74
Rot. Bonds4

About 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid

2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid (PubChem CID 65058138) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid
PubChem CID65058138
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1)C1CCSC1
InChIInChI=1S/C12H14ClNO2S/c13-9-2-1-3-10(6-9)14(7-12(15)16)11-4-5-17-8-11/h1-3,6,11H,4-5,7-8H2,(H,15,16)
InChIKeyWGLFJSUETKQXED-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-[3-chloro-N-(oxetan-3-yl)anilino]acetic acid
CID 83824916
2-(3-chloro-N-(1,1-dioxothian-4-yl)anilino)acetic acid
CID 65057995
2-(3-chloro-N-(4-methylthiolan-3-yl)anilino)acetic acid
CID 114285261
2-(3-chloro-N-(2-hydroxycyclopentyl)anilino)acetic acid
CID 60883963
2-(3-chloro-N-(3,3,5-trimethylcyclohexyl)anilino)acetic acid
CID 65057695
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499
1-(3-chlorophenyl)-2-[methyl(thiolan-3-yl)amino]propan-1-one
CID 62052545
2-[3-chloro-N-(cyclopropylmethylsulfonyl)anilino]acetic acid
CID 64988017
2-(3-chloro-N-[2-(cyclopropylamino)acetyl]anilino)acetic acid
CID 61159944
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid (CID 65058138) is 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid is O=C(O)CN(c1cccc(Cl)c1)C1CCSC1.
What is the InChIKey of 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid?
The InChIKey is WGLFJSUETKQXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c13-9-2-1-3-10(6-9)14(7-12(15)16)11-4-5-17-8-11/h1-3,6,11H,4-5,7-8H2,(H,15,16).
What are the key properties of 2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid?
2-[3-chloro-N-(thiolan-3-yl)anilino]acetic acid has a molecular weight of 271.77 g/mol, XLogP of 2.74, 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-(thiolan-3-yl)anilino]acetic acid is sourced from PubChem (CID 65058138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).