1,2-dichloro-4-methylsulfanylbutane

C5H10Cl2S — CID 174532018

IUPAC1,2-dichloro-4-methylsulfanylbutane
SMILESCSCCC(Cl)CCl
InChIInChI=1S/C5H10Cl2S/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3
InChIKeyLJNQNEPIZLDRDL-UHFFFAOYSA-N
MW173.11 g/mol
LogP2.59
Rot. Bonds4

About 1,2-dichloro-4-methylsulfanylbutane

1,2-dichloro-4-methylsulfanylbutane (PubChem CID 174532018) has the molecular formula C5H10Cl2S and a molecular weight of 173.11 g/mol. Its IUPAC name is 1,2-dichloro-4-methylsulfanylbutane.

Molecular Properties

Compound Name1,2-dichloro-4-methylsulfanylbutane
PubChem CID174532018
Molecular FormulaC5H10Cl2S
Molecular Weight173.11 g/mol
Exact Mass171.99
IUPAC Name1,2-dichloro-4-methylsulfanylbutane
SMILESCSCCC(Cl)CCl
InChIInChI=1S/C5H10Cl2S/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3
InChIKeyLJNQNEPIZLDRDL-UHFFFAOYSA-N
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.11
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-dichloro-4-methylsulfanylbutane with MolForge

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

Launch Full Analysis

Related Compounds

1,1-dichloro-3-methylsulfanylpropane
CID 119095673
(2R,8S)-1,2,8,9-tetrachlorononane
CID 98103574
1,2-dichloro-5,5-dimethylhexane
CID 129235296
(2S)-1,2-dichlorododecane
CID 98052710
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
3-methylsulfanylpropane-1,1-diol;hydrate
CID 162477816
1-chloro-3-methylsulfanylpropane
CID 12690295
1,2-dichloro-4-propoxybutane
CID 57016646
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
chloro(methylsulfanyl)methane
CID 16916
3-methylsulfanylpropyl 2,3-dichloropropanoate
CID 139638258
N-(4-chlorobutan-2-yl)-3-methylsulfanylpropanamide
CID 83187471

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-methylsulfanylbutane?
The IUPAC name of 1,2-dichloro-4-methylsulfanylbutane (CID 174532018) is 1,2-dichloro-4-methylsulfanylbutane.
What is the SMILES notation for 1,2-dichloro-4-methylsulfanylbutane?
The canonical SMILES for 1,2-dichloro-4-methylsulfanylbutane is CSCCC(Cl)CCl.
What is the InChIKey of 1,2-dichloro-4-methylsulfanylbutane?
The InChIKey is LJNQNEPIZLDRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2S/c1-8-3-2-5(7)4-6/h5H,2-4H2,1H3.
What are the key properties of 1,2-dichloro-4-methylsulfanylbutane?
1,2-dichloro-4-methylsulfanylbutane has a molecular weight of 173.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-methylsulfanylbutane is sourced from PubChem (CID 174532018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).