1,1-bis(2-chloroethylsulfanyl)butane

C8H16Cl2S2 — CID 87098961

IUPAC1,1-bis(2-chloroethylsulfanyl)butane
SMILESCCCC(SCCCl)SCCCl
InChIInChI=1S/C8H16Cl2S2/c1-2-3-8(11-6-4-9)12-7-5-10/h8H,2-7H2,1H3
InChIKeyWEZVRWZZYODYKJ-UHFFFAOYSA-N
MW247.26 g/mol
LogP4.06
Rot. Bonds8

About 1,1-bis(2-chloroethylsulfanyl)butane

1,1-bis(2-chloroethylsulfanyl)butane (PubChem CID 87098961) has the molecular formula C8H16Cl2S2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1,1-bis(2-chloroethylsulfanyl)butane.

Molecular Properties

Compound Name1,1-bis(2-chloroethylsulfanyl)butane
PubChem CID87098961
Molecular FormulaC8H16Cl2S2
Molecular Weight247.26 g/mol
Exact Mass246.01
IUPAC Name1,1-bis(2-chloroethylsulfanyl)butane
SMILESCCCC(SCCCl)SCCCl
InChIInChI=1S/C8H16Cl2S2/c1-2-3-8(11-6-4-9)12-7-5-10/h8H,2-7H2,1H3
InChIKeyWEZVRWZZYODYKJ-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-chloroethylsulfanyl)butane?
The IUPAC name of 1,1-bis(2-chloroethylsulfanyl)butane (CID 87098961) is 1,1-bis(2-chloroethylsulfanyl)butane.
What is the SMILES notation for 1,1-bis(2-chloroethylsulfanyl)butane?
The canonical SMILES for 1,1-bis(2-chloroethylsulfanyl)butane is CCCC(SCCCl)SCCCl.
What is the InChIKey of 1,1-bis(2-chloroethylsulfanyl)butane?
The InChIKey is WEZVRWZZYODYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2S2/c1-2-3-8(11-6-4-9)12-7-5-10/h8H,2-7H2,1H3.
What are the key properties of 1,1-bis(2-chloroethylsulfanyl)butane?
1,1-bis(2-chloroethylsulfanyl)butane has a molecular weight of 247.26 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-chloroethylsulfanyl)butane is sourced from PubChem (CID 87098961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).