1-(1-chloroethylsulfanyl)propane

C5H11ClS — CID 13227161

IUPAC1-(1-chloroethylsulfanyl)propane
SMILESCCCSC(C)Cl
InChIInChI=1S/C5H11ClS/c1-3-4-7-5(2)6/h5H,3-4H2,1-2H3
InChIKeyMXUOUICIXAYYDN-UHFFFAOYSA-N
MW138.66 g/mol
LogP2.71
Rot. Bonds3

About 1-(1-chloroethylsulfanyl)propane

1-(1-chloroethylsulfanyl)propane (PubChem CID 13227161) has the molecular formula C5H11ClS and a molecular weight of 138.66 g/mol. Its IUPAC name is 1-(1-chloroethylsulfanyl)propane.

Molecular Properties

Compound Name1-(1-chloroethylsulfanyl)propane
PubChem CID13227161
Molecular FormulaC5H11ClS
Molecular Weight138.66 g/mol
Exact Mass138.03
IUPAC Name1-(1-chloroethylsulfanyl)propane
SMILESCCCSC(C)Cl
InChIInChI=1S/C5H11ClS/c1-3-4-7-5(2)6/h5H,3-4H2,1-2H3
InChIKeyMXUOUICIXAYYDN-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.66
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-chloroethylsulfanyl)propane?
The IUPAC name of 1-(1-chloroethylsulfanyl)propane (CID 13227161) is 1-(1-chloroethylsulfanyl)propane.
What is the SMILES notation for 1-(1-chloroethylsulfanyl)propane?
The canonical SMILES for 1-(1-chloroethylsulfanyl)propane is CCCSC(C)Cl.
What is the InChIKey of 1-(1-chloroethylsulfanyl)propane?
The InChIKey is MXUOUICIXAYYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClS/c1-3-4-7-5(2)6/h5H,3-4H2,1-2H3.
What are the key properties of 1-(1-chloroethylsulfanyl)propane?
1-(1-chloroethylsulfanyl)propane has a molecular weight of 138.66 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfanyl)propane is sourced from PubChem (CID 13227161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).