1-chloro-4-(4-chlorobutylsulfanyl)butane

C8H16Cl2S — CID 54557629

IUPAC1-chloro-4-(4-chlorobutylsulfanyl)butane
SMILESClCCCCSCCCCCl
InChIInChI=1S/C8H16Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2
InChIKeyZOGXEWNBASXQAQ-UHFFFAOYSA-N
MW215.19 g/mol
LogP3.76
Rot. Bonds8

About 1-chloro-4-(4-chlorobutylsulfanyl)butane

1-chloro-4-(4-chlorobutylsulfanyl)butane (PubChem CID 54557629) has the molecular formula C8H16Cl2S and a molecular weight of 215.19 g/mol. Its IUPAC name is 1-chloro-4-(4-chlorobutylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-4-(4-chlorobutylsulfanyl)butane
PubChem CID54557629
Molecular FormulaC8H16Cl2S
Molecular Weight215.19 g/mol
Exact Mass214.03
IUPAC Name1-chloro-4-(4-chlorobutylsulfanyl)butane
SMILESClCCCCSCCCCCl
InChIInChI=1S/C8H16Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2
InChIKeyZOGXEWNBASXQAQ-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(2-chloroethylthio)-n-butane
CID 518918
1,5-Bis(2-chloroethylthio)-n-pentane
CID 22608774
Propane, 1,1'-thiobis(3-chloro-
CID 96273
2-Chloroethyl-3-chloropropylsulfide
CID 522430
Butane, 2,3-bis(2-chloroethylthio)-
CID 44650
2-Chloroethyl 4-chlorobutyl sulfide
CID 528233
Butyl-2-chloroethyl sulphide
CID 11300230
1-Chloro-4-(ethylsulfanyl)butane
CID 13839974
2-Chloromethyl-1,4,8,11,14-pentathiacycloheptadecane
CID 23434730
Bis-(2-chloroethylethyl) sulfide
CID 25051524
(3-Chlorobutyl)-sulfide
CID 53715009
1-Butylsulfanyl-1-chlorobutane
CID 85844539

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-chlorobutylsulfanyl)butane?
The IUPAC name of 1-chloro-4-(4-chlorobutylsulfanyl)butane (CID 54557629) is 1-chloro-4-(4-chlorobutylsulfanyl)butane.
What is the SMILES notation for 1-chloro-4-(4-chlorobutylsulfanyl)butane?
The canonical SMILES for 1-chloro-4-(4-chlorobutylsulfanyl)butane is ClCCCCSCCCCCl.
What is the InChIKey of 1-chloro-4-(4-chlorobutylsulfanyl)butane?
The InChIKey is ZOGXEWNBASXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2S/c9-5-1-3-7-11-8-4-2-6-10/h1-8H2.
What are the key properties of 1-chloro-4-(4-chlorobutylsulfanyl)butane?
1-chloro-4-(4-chlorobutylsulfanyl)butane has a molecular weight of 215.19 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-chlorobutylsulfanyl)butane is sourced from PubChem (CID 54557629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).