2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid

C14H17NO3S — CID 81456786

IUPAC2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
SMILESCC1(C(=O)Nc2ccc(CC(=O)O)cc2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(7-2-8-19-14)13(18)15-11-5-3-10(4-6-11)9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyAVLDREYSDMBQCU-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.54
Rot. Bonds4

About 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid

2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid (PubChem CID 81456786) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
PubChem CID81456786
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
SMILESCC1(C(=O)Nc2ccc(CC(=O)O)cc2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(7-2-8-19-14)13(18)15-11-5-3-10(4-6-11)9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17)
InChIKeyAVLDREYSDMBQCU-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid (CID 81456786) is 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid is CC1(C(=O)Nc2ccc(CC(=O)O)cc2)CCCS1.
What is the InChIKey of 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid?
The InChIKey is AVLDREYSDMBQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(7-2-8-19-14)13(18)15-11-5-3-10(4-6-11)9-12(16)17/h3-6H,2,7-9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid?
2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 81456786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).