3-(4-chlorophenyl)sulfanylpropylcarbamic acid

C10H12ClNO2S — CID 67375138

IUPAC3-(4-chlorophenyl)sulfanylpropylcarbamic acid
SMILESO=C(O)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c11-8-2-4-9(5-3-8)15-7-1-6-12-10(13)14/h2-5,12H,1,6-7H2,(H,13,14)
InChIKeyBIGPLEYTDCKPSA-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.09
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanylpropylcarbamic acid

3-(4-chlorophenyl)sulfanylpropylcarbamic acid (PubChem CID 67375138) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanylpropylcarbamic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanylpropylcarbamic acid
PubChem CID67375138
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name3-(4-chlorophenyl)sulfanylpropylcarbamic acid
SMILESO=C(O)NCCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO2S/c11-8-2-4-9(5-3-8)15-7-1-6-12-10(13)14/h2-5,12H,1,6-7H2,(H,13,14)
InChIKeyBIGPLEYTDCKPSA-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanylpropylcarbamic acid?
The IUPAC name of 3-(4-chlorophenyl)sulfanylpropylcarbamic acid (CID 67375138) is 3-(4-chlorophenyl)sulfanylpropylcarbamic acid.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanylpropylcarbamic acid?
The canonical SMILES for 3-(4-chlorophenyl)sulfanylpropylcarbamic acid is O=C(O)NCCCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanylpropylcarbamic acid?
The InChIKey is BIGPLEYTDCKPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c11-8-2-4-9(5-3-8)15-7-1-6-12-10(13)14/h2-5,12H,1,6-7H2,(H,13,14).
What are the key properties of 3-(4-chlorophenyl)sulfanylpropylcarbamic acid?
3-(4-chlorophenyl)sulfanylpropylcarbamic acid has a molecular weight of 245.73 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanylpropylcarbamic acid is sourced from PubChem (CID 67375138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).