1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane

C8H16Cl2S — CID 25051524

IUPAC1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane
SMILESCC(CCCl)SC(C)CCCl
InChIInChI=1S/C8H16Cl2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-6H2,1-2H3
InChIKeyYNYBFCJVDBIAJP-UHFFFAOYSA-N
MW215.19 g/mol
LogP3.75
Rot. Bonds6

About 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane

1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane (PubChem CID 25051524) has the molecular formula C8H16Cl2S and a molecular weight of 215.19 g/mol. Its IUPAC name is 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane
PubChem CID25051524
Molecular FormulaC8H16Cl2S
Molecular Weight215.19 g/mol
Exact Mass214.03
IUPAC Name1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane
SMILESCC(CCCl)SC(C)CCCl
InChIInChI=1S/C8H16Cl2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-6H2,1-2H3
InChIKeyYNYBFCJVDBIAJP-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 53.75
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

2-Chloro-1-((2-chloropropyl)thio)propane
CID 90801
1,4-Bis(2-chloroethylthio)-n-butane
CID 518918
Propane, 1,1'-thiobis(3-chloro-
CID 96273
2-Chloroethyl-3-chloropropylsulfide
CID 522430
Butane, 2,3-bis(2-chloroethylthio)-
CID 44650
Sulfide, bis(1-chloro-2-propyl)-, (+)-
CID 149055
1-Chloro-3-(ethylsulfanyl)propane
CID 13623345
(2S)-2-chloro-1-[(2S)-2-chloropropyl]sulfanylpropane
CID 400538
2-Chloroethyl 4-chlorobutyl sulfide
CID 528233
Butyl-2-chloroethyl sulphide
CID 11300230
1-Chloro-4-(ethylsulfanyl)butane
CID 13839974
(3-Chlorobutyl)-sulfide
CID 53715009

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane?
The IUPAC name of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane (CID 25051524) is 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane.
What is the SMILES notation for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane?
The canonical SMILES for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane is CC(CCCl)SC(C)CCCl.
What is the InChIKey of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane?
The InChIKey is YNYBFCJVDBIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2S/c1-7(3-5-9)11-8(2)4-6-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane?
1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane has a molecular weight of 215.19 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-chlorobutan-2-ylsulfanyl)butane is sourced from PubChem (CID 25051524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).