2-[(4-cyanophenyl)methylsulfanyl]acetic acid

C10H9NO2S — CID 802613

IUPAC2-[(4-cyanophenyl)methylsulfanyl]acetic acid
SMILESN#Cc1ccc(CSCC(=O)O)cc1
InChIInChI=1S/C10H9NO2S/c11-5-8-1-3-9(4-2-8)6-14-7-10(12)13/h1-4H,6-7H2,(H,12,13)
InChIKeyYAPZRBCKDSHRQX-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.88
Rot. Bonds4

About 2-[(4-cyanophenyl)methylsulfanyl]acetic acid

2-[(4-cyanophenyl)methylsulfanyl]acetic acid (PubChem CID 802613) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]acetic acid
PubChem CID802613
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]acetic acid
SMILESN#Cc1ccc(CSCC(=O)O)cc1
InChIInChI=1S/C10H9NO2S/c11-5-8-1-3-9(4-2-8)6-14-7-10(12)13/h1-4H,6-7H2,(H,12,13)
InChIKeyYAPZRBCKDSHRQX-UHFFFAOYSA-N
XLogP1.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]acetic acid (CID 802613) is 2-[(4-cyanophenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]acetic acid is N#Cc1ccc(CSCC(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]acetic acid?
The InChIKey is YAPZRBCKDSHRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-5-8-1-3-9(4-2-8)6-14-7-10(12)13/h1-4H,6-7H2,(H,12,13).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]acetic acid?
2-[(4-cyanophenyl)methylsulfanyl]acetic acid has a molecular weight of 207.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 802613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).