2-(phenylcarbamothioylsulfanyl)acetic acid

C9H9NO2S2 — CID 12971001

IUPAC2-(phenylcarbamothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)Nc1ccccc1
InChIInChI=1S/C9H9NO2S2/c11-8(12)6-14-9(13)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeySTEBCEVAVPIFAP-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.20
Rot. Bonds3

About 2-(phenylcarbamothioylsulfanyl)acetic acid

2-(phenylcarbamothioylsulfanyl)acetic acid (PubChem CID 12971001) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(phenylcarbamothioylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioylsulfanyl)acetic acid
PubChem CID12971001
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Name2-(phenylcarbamothioylsulfanyl)acetic acid
SMILESO=C(O)CSC(=S)Nc1ccccc1
InChIInChI=1S/C9H9NO2S2/c11-8(12)6-14-9(13)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKeySTEBCEVAVPIFAP-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioylsulfanyl)acetic acid?
The IUPAC name of 2-(phenylcarbamothioylsulfanyl)acetic acid (CID 12971001) is 2-(phenylcarbamothioylsulfanyl)acetic acid.
What is the SMILES notation for 2-(phenylcarbamothioylsulfanyl)acetic acid?
The canonical SMILES for 2-(phenylcarbamothioylsulfanyl)acetic acid is O=C(O)CSC(=S)Nc1ccccc1.
What is the InChIKey of 2-(phenylcarbamothioylsulfanyl)acetic acid?
The InChIKey is STEBCEVAVPIFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c11-8(12)6-14-9(13)10-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12).
What are the key properties of 2-(phenylcarbamothioylsulfanyl)acetic acid?
2-(phenylcarbamothioylsulfanyl)acetic acid has a molecular weight of 227.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioylsulfanyl)acetic acid is sourced from PubChem (CID 12971001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).