(4-bromophenyl)sulfanylcarbamic acid

C7H6BrNO2S — CID 21481697

IUPAC(4-bromophenyl)sulfanylcarbamic acid
SMILESO=C(O)NSc1ccc(Br)cc1
InChIInChI=1S/C7H6BrNO2S/c8-5-1-3-6(4-2-5)12-9-7(10)11/h1-4,9H,(H,10,11)
InChIKeyQVQQDBLWJHWHHL-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.72
Rot. Bonds2

About (4-bromophenyl)sulfanylcarbamic acid

(4-bromophenyl)sulfanylcarbamic acid (PubChem CID 21481697) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is (4-bromophenyl)sulfanylcarbamic acid.

Molecular Properties

Compound Name(4-bromophenyl)sulfanylcarbamic acid
PubChem CID21481697
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name(4-bromophenyl)sulfanylcarbamic acid
SMILESO=C(O)NSc1ccc(Br)cc1
InChIInChI=1S/C7H6BrNO2S/c8-5-1-3-6(4-2-5)12-9-7(10)11/h1-4,9H,(H,10,11)
InChIKeyQVQQDBLWJHWHHL-UHFFFAOYSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.72
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 (4-bromophenyl)sulfanylcarbamic acid?
The IUPAC name of (4-bromophenyl)sulfanylcarbamic acid (CID 21481697) is (4-bromophenyl)sulfanylcarbamic acid.
What is the SMILES notation for (4-bromophenyl)sulfanylcarbamic acid?
The canonical SMILES for (4-bromophenyl)sulfanylcarbamic acid is O=C(O)NSc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)sulfanylcarbamic acid?
The InChIKey is QVQQDBLWJHWHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-5-1-3-6(4-2-5)12-9-7(10)11/h1-4,9H,(H,10,11).
What are the key properties of (4-bromophenyl)sulfanylcarbamic acid?
(4-bromophenyl)sulfanylcarbamic acid has a molecular weight of 248.10 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)sulfanylcarbamic acid is sourced from PubChem (CID 21481697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).