1-chloropentan-2-one;ethanethioic S-acid

C7H13ClO2S — CID 142818654

IUPAC1-chloropentan-2-one;ethanethioic S-acid
SMILESCC(=O)S.CCCC(=O)CCl
InChIInChI=1S/C5H9ClO.C2H4OS/c1-2-3-5(7)4-6;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyRFOZAMNBWOJDBN-UHFFFAOYSA-N
MW196.70 g/mol
LogP2.06
Rot. Bonds3

About 1-chloropentan-2-one;ethanethioic S-acid

1-chloropentan-2-one;ethanethioic S-acid (PubChem CID 142818654) has the molecular formula C7H13ClO2S and a molecular weight of 196.70 g/mol. Its IUPAC name is 1-chloropentan-2-one;ethanethioic S-acid.

Molecular Properties

Compound Name1-chloropentan-2-one;ethanethioic S-acid
PubChem CID142818654
Molecular FormulaC7H13ClO2S
Molecular Weight196.70 g/mol
Exact Mass196.03
IUPAC Name1-chloropentan-2-one;ethanethioic S-acid
SMILESCC(=O)S.CCCC(=O)CCl
InChIInChI=1S/C5H9ClO.C2H4OS/c1-2-3-5(7)4-6;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4)
InChIKeyRFOZAMNBWOJDBN-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-chloropentan-2-one;ethanethioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloropentan-2-one;ethanethioic S-acid?
The IUPAC name of 1-chloropentan-2-one;ethanethioic S-acid (CID 142818654) is 1-chloropentan-2-one;ethanethioic S-acid.
What is the SMILES notation for 1-chloropentan-2-one;ethanethioic S-acid?
The canonical SMILES for 1-chloropentan-2-one;ethanethioic S-acid is CC(=O)S.CCCC(=O)CCl.
What is the InChIKey of 1-chloropentan-2-one;ethanethioic S-acid?
The InChIKey is RFOZAMNBWOJDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClO.C2H4OS/c1-2-3-5(7)4-6;1-2(3)4/h2-4H2,1H3;1H3,(H,3,4).
What are the key properties of 1-chloropentan-2-one;ethanethioic S-acid?
1-chloropentan-2-one;ethanethioic S-acid has a molecular weight of 196.70 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentan-2-one;ethanethioic S-acid is sourced from PubChem (CID 142818654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).