1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane

C8H14Cl2S — CID 106440934

IUPAC1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane
SMILESCC(=CCl)CSC(C)CCCl
InChIInChI=1S/C8H14Cl2S/c1-7(5-10)6-11-8(2)3-4-9/h5,8H,3-4,6H2,1-2H3
InChIKeyIQHKMGQBRVPKKA-UHFFFAOYSA-N
MW213.17 g/mol
LogP3.88
Rot. Bonds5

About 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane

1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane (PubChem CID 106440934) has the molecular formula C8H14Cl2S and a molecular weight of 213.17 g/mol. Its IUPAC name is 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane.

Molecular Properties

Compound Name1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane
PubChem CID106440934
Molecular FormulaC8H14Cl2S
Molecular Weight213.17 g/mol
Exact Mass212.02
IUPAC Name1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane
SMILESCC(=CCl)CSC(C)CCCl
InChIInChI=1S/C8H14Cl2S/c1-7(5-10)6-11-8(2)3-4-9/h5,8H,3-4,6H2,1-2H3
InChIKeyIQHKMGQBRVPKKA-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 53.88
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

3-(2,3-dichloroprop-2-enylsulfanyl)butan-1-amine
CID 79173763
(3-chloro-2-methylprop-2-enyl) thiocyanate
CID 71381823
N-(3-chloro-2-methylprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 106438114
4-chloro-3-methyl-N-propan-2-ylbut-3-en-1-amine
CID 106439917
5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
3-(3-chloro-2-methylprop-2-enyl)sulfanylpropan-1-amine
CID 106438657
6-chloro-3,5-dimethylhex-5-en-2-one
CID 106439161
(E)-1-chloro-3-iodo-2-methylprop-1-ene
CID 122235667
2-[(3-chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437749
4-[(3-chloro-2-methylprop-2-enyl)amino]pentan-1-ol
CID 106437903
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145
3-(2-chloroethyl)-1-(3-chloro-2-methylprop-2-enyl)pyrrolidine
CID 106440086

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane?
The IUPAC name of 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane (CID 106440934) is 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane.
What is the SMILES notation for 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane?
The canonical SMILES for 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane is CC(=CCl)CSC(C)CCCl.
What is the InChIKey of 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane?
The InChIKey is IQHKMGQBRVPKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2S/c1-7(5-10)6-11-8(2)3-4-9/h5,8H,3-4,6H2,1-2H3.
What are the key properties of 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane?
1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane has a molecular weight of 213.17 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-chloro-2-methylprop-2-enyl)sulfanylbutane is sourced from PubChem (CID 106440934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).