1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol

C9H8Cl5NOS — CID 20557239

IUPAC1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol
SMILESCC(O)CNSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl5NOS/c1-3(16)2-15-17-9-7(13)5(11)4(10)6(12)8(9)14/h3,15-16H,2H2,1H3
InChIKeyQWPOVLOLJUFQLF-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.93
Rot. Bonds4

About 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol

1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol (PubChem CID 20557239) has the molecular formula C9H8Cl5NOS and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol
PubChem CID20557239
Molecular FormulaC9H8Cl5NOS
Molecular Weight355.50 g/mol
Exact Mass352.88
IUPAC Name1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol
SMILESCC(O)CNSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl5NOS/c1-3(16)2-15-17-9-7(13)5(11)4(10)6(12)8(9)14/h3,15-16H,2H2,1H3
InChIKeyQWPOVLOLJUFQLF-UHFFFAOYSA-N
XLogP4.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol?
The IUPAC name of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol (CID 20557239) is 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol.
What is the SMILES notation for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol?
The canonical SMILES for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol is CC(O)CNSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol?
The InChIKey is QWPOVLOLJUFQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl5NOS/c1-3(16)2-15-17-9-7(13)5(11)4(10)6(12)8(9)14/h3,15-16H,2H2,1H3.
What are the key properties of 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol?
1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol has a molecular weight of 355.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,4,5,6-pentachlorophenyl)sulfanylamino]propan-2-ol is sourced from PubChem (CID 20557239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).