2-chloroethanethiol;1-chloropropane

C5H12Cl2S — CID 142174874

IUPAC2-chloroethanethiol;1-chloropropane
SMILESCCCCl.SCCCl
InChIInChI=1S/C3H7Cl.C2H5ClS/c1-2-3-4;3-1-2-4/h2-3H2,1H3;4H,1-2H2
InChIKeySHXFMOIBBNWJMW-UHFFFAOYSA-N
MW175.12 g/mol
LogP2.79
Rot. Bonds2

About 2-chloroethanethiol;1-chloropropane

2-chloroethanethiol;1-chloropropane (PubChem CID 142174874) has the molecular formula C5H12Cl2S and a molecular weight of 175.12 g/mol. Its IUPAC name is 2-chloroethanethiol;1-chloropropane.

Molecular Properties

Compound Name2-chloroethanethiol;1-chloropropane
PubChem CID142174874
Molecular FormulaC5H12Cl2S
Molecular Weight175.12 g/mol
Exact Mass174.00
IUPAC Name2-chloroethanethiol;1-chloropropane
SMILESCCCCl.SCCCl
InChIInChI=1S/C3H7Cl.C2H5ClS/c1-2-3-4;3-1-2-4/h2-3H2,1H3;4H,1-2H2
InChIKeySHXFMOIBBNWJMW-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethanethiol;1-chloropropane?
The IUPAC name of 2-chloroethanethiol;1-chloropropane (CID 142174874) is 2-chloroethanethiol;1-chloropropane.
What is the SMILES notation for 2-chloroethanethiol;1-chloropropane?
The canonical SMILES for 2-chloroethanethiol;1-chloropropane is CCCCl.SCCCl.
What is the InChIKey of 2-chloroethanethiol;1-chloropropane?
The InChIKey is SHXFMOIBBNWJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl.C2H5ClS/c1-2-3-4;3-1-2-4/h2-3H2,1H3;4H,1-2H2.
What are the key properties of 2-chloroethanethiol;1-chloropropane?
2-chloroethanethiol;1-chloropropane has a molecular weight of 175.12 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanethiol;1-chloropropane is sourced from PubChem (CID 142174874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).