phenylsulfanylcarbamic acid

C7H7NO2S — CID 22045880

IUPACphenylsulfanylcarbamic acid
SMILESO=C(O)NSc1ccccc1
InChIInChI=1S/C7H7NO2S/c9-7(10)8-11-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)
InChIKeyRDNAMWIPZKIHPF-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.96
Rot. Bonds2

About phenylsulfanylcarbamic acid

phenylsulfanylcarbamic acid (PubChem CID 22045880) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is phenylsulfanylcarbamic acid.

Molecular Properties

Compound Namephenylsulfanylcarbamic acid
PubChem CID22045880
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Namephenylsulfanylcarbamic acid
SMILESO=C(O)NSc1ccccc1
InChIInChI=1S/C7H7NO2S/c9-7(10)8-11-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)
InChIKeyRDNAMWIPZKIHPF-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanylcarbamic acid?
The IUPAC name of phenylsulfanylcarbamic acid (CID 22045880) is phenylsulfanylcarbamic acid.
What is the SMILES notation for phenylsulfanylcarbamic acid?
The canonical SMILES for phenylsulfanylcarbamic acid is O=C(O)NSc1ccccc1.
What is the InChIKey of phenylsulfanylcarbamic acid?
The InChIKey is RDNAMWIPZKIHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-7(10)8-11-6-4-2-1-3-5-6/h1-5,8H,(H,9,10).
What are the key properties of phenylsulfanylcarbamic acid?
phenylsulfanylcarbamic acid has a molecular weight of 169.21 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylcarbamic acid is sourced from PubChem (CID 22045880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).