1,1-dichloro-3-methylsulfanylpropane

C4H8Cl2S — CID 119095673

IUPAC1,1-dichloro-3-methylsulfanylpropane
SMILESCSCCC(Cl)Cl
InChIInChI=1S/C4H8Cl2S/c1-7-3-2-4(5)6/h4H,2-3H2,1H3
InChIKeyQFMGQMVJMVIKSH-UHFFFAOYSA-N
MW159.08 g/mol
LogP2.54
Rot. Bonds3

About 1,1-dichloro-3-methylsulfanylpropane

1,1-dichloro-3-methylsulfanylpropane (PubChem CID 119095673) has the molecular formula C4H8Cl2S and a molecular weight of 159.08 g/mol. Its IUPAC name is 1,1-dichloro-3-methylsulfanylpropane.

Molecular Properties

Compound Name1,1-dichloro-3-methylsulfanylpropane
PubChem CID119095673
Molecular FormulaC4H8Cl2S
Molecular Weight159.08 g/mol
Exact Mass157.97
IUPAC Name1,1-dichloro-3-methylsulfanylpropane
SMILESCSCCC(Cl)Cl
InChIInChI=1S/C4H8Cl2S/c1-7-3-2-4(5)6/h4H,2-3H2,1H3
InChIKeyQFMGQMVJMVIKSH-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.08
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-methylsulfanylbutane
CID 174532018
3-methylsulfanylpropane-1,1-diol;hydrate
CID 162477816
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
5-methyl-3-(2-methylsulfanylethyl)-4-oxohexanal
CID 160800874
1,3-bis(methylsulfanyl)hexane
CID 54246976
(2R)-3-methyl-2-(2-methylsulfanylethyl)butan-1-ol
CID 122598637
4,4-dimethyl-1-methylsulfanylpentan-3-amine
CID 58482801
butanedioic acid;2-hydroxy-4-methylsulfanylbutanoic acid
CID 175175078
4-amino-2-methyl-6-methylsulfanylhexan-3-one;ethane
CID 142239470
2-amino-4-methylsulfanylbutanenitrile;hydrate
CID 141354426
(3S)-5-methylsulfanylpent-1-en-3-amine
CID 88911302

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3-methylsulfanylpropane?
The IUPAC name of 1,1-dichloro-3-methylsulfanylpropane (CID 119095673) is 1,1-dichloro-3-methylsulfanylpropane.
What is the SMILES notation for 1,1-dichloro-3-methylsulfanylpropane?
The canonical SMILES for 1,1-dichloro-3-methylsulfanylpropane is CSCCC(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-methylsulfanylpropane?
The InChIKey is QFMGQMVJMVIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2S/c1-7-3-2-4(5)6/h4H,2-3H2,1H3.
What are the key properties of 1,1-dichloro-3-methylsulfanylpropane?
1,1-dichloro-3-methylsulfanylpropane has a molecular weight of 159.08 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-methylsulfanylpropane is sourced from PubChem (CID 119095673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).