1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane

C12H22Cl2S2 — CID 13181015

IUPAC1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
SMILESCCCCCSC(SCCCCC)=C(Cl)Cl
InChIInChI=1S/C12H22Cl2S2/c1-3-5-7-9-15-12(11(13)14)16-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyVDBCFQBLUPJXAM-UHFFFAOYSA-N
MW301.35 g/mol
LogP6.44
Rot. Bonds10

About 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane

1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane (PubChem CID 13181015) has the molecular formula C12H22Cl2S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane.

Molecular Properties

Compound Name1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
PubChem CID13181015
Molecular FormulaC12H22Cl2S2
Molecular Weight301.35 g/mol
Exact Mass300.05
IUPAC Name1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane
SMILESCCCCCSC(SCCCCC)=C(Cl)Cl
InChIInChI=1S/C12H22Cl2S2/c1-3-5-7-9-15-12(11(13)14)16-10-8-6-4-2/h3-10H2,1-2H3
InChIKeyVDBCFQBLUPJXAM-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexane;hypochlorous acid
CID 88775298
decane;hypochlorous acid
CID 88775425
pentyl ethanedithioate
CID 157162445
S-heptadecyl ethanethioate
CID 540884
undecylsulfanylformic acid
CID 140960974
heptyl carbamodithioate
CID 3738854
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
octyl nonanedithioate
CID 3826272
pentyl N,N-dimethylcarbamodithioate
CID 174553292
sodium;hydride;octyl carbamodithioate
CID 175140209
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane?
The IUPAC name of 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane (CID 13181015) is 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane.
What is the SMILES notation for 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane?
The canonical SMILES for 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane is CCCCCSC(SCCCCC)=C(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane?
The InChIKey is VDBCFQBLUPJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2S2/c1-3-5-7-9-15-12(11(13)14)16-10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane?
1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane has a molecular weight of 301.35 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloro-1-pentylsulfanylethenyl)sulfanylpentane is sourced from PubChem (CID 13181015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).