1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol

C3H9ClO4S — CID 177342408

IUPAC1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol
SMILESOC(CCl)CS(O)(O)O
InChIInChI=1S/C3H9ClO4S/c4-1-3(5)2-9(6,7)8/h3,5-8H,1-2H2
InChIKeyACMQMFXXSRWTJO-UHFFFAOYSA-N
MW176.62 g/mol
LogP0.81
Rot. Bonds3

About 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol

1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol (PubChem CID 177342408) has the molecular formula C3H9ClO4S and a molecular weight of 176.62 g/mol. Its IUPAC name is 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol
PubChem CID177342408
Molecular FormulaC3H9ClO4S
Molecular Weight176.62 g/mol
Exact Mass175.99
IUPAC Name1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol
SMILESOC(CCl)CS(O)(O)O
InChIInChI=1S/C3H9ClO4S/c4-1-3(5)2-9(6,7)8/h3,5-8H,1-2H2
InChIKeyACMQMFXXSRWTJO-UHFFFAOYSA-N
XLogP0.81
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol?
The IUPAC name of 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol (CID 177342408) is 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol is OC(CCl)CS(O)(O)O.
What is the InChIKey of 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol?
The InChIKey is ACMQMFXXSRWTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9ClO4S/c4-1-3(5)2-9(6,7)8/h3,5-8H,1-2H2.
What are the key properties of 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol?
1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol has a molecular weight of 176.62 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(trihydroxy-λ4-sulfanyl)propan-2-ol is sourced from PubChem (CID 177342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).