1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene

C12H14Cl2S — CID 11955005

IUPAC1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene
SMILESCC/C(Cl)=C(/CC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14Cl2S/c1-3-11(14)12(4-2)15-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b12-11+
InChIKeyHTGSTNZXAKEXPY-VAWYXSNFSA-N
MW261.22 g/mol
LogP5.70
Rot. Bonds4

About 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene

1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene (PubChem CID 11955005) has the molecular formula C12H14Cl2S and a molecular weight of 261.22 g/mol. Its IUPAC name is 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene
PubChem CID11955005
Molecular FormulaC12H14Cl2S
Molecular Weight261.22 g/mol
Exact Mass260.02
IUPAC Name1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene
SMILESCC/C(Cl)=C(/CC)Sc1ccc(Cl)cc1
InChIInChI=1S/C12H14Cl2S/c1-3-11(14)12(4-2)15-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b12-11+
InChIKeyHTGSTNZXAKEXPY-VAWYXSNFSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.22
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4'-Dichlorodiphenyl sulfone
CID 6625
1-Chloro-4-(methylthio)benzene
CID 31243
p-Chlorothiophenol
CID 7815
Bis(p-chlorophenyl)disulfide
CID 14360
4-Chlorophenyl methyl sulfoxide, (+-)-
CID 13626
Benzene, 1-chloro-3-(phenylthio)-
CID 97584
1,1'-Sulfinylbis(4-chlorobenzene)
CID 18329
Bis(4-chlorophenyl) sulfide
CID 78854
3,4-Dichlorothioanisole
CID 2758227
1-Chloro-4-((2-chloroethyl)sulphonyl)benzene
CID 27745
Thiocyanic acid, 4-chlorophenyl ester
CID 76699
2-Chlorophenyl methyl sulfide
CID 2737363

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene (CID 11955005) is 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene is CC/C(Cl)=C(/CC)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene?
The InChIKey is HTGSTNZXAKEXPY-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H14Cl2S/c1-3-11(14)12(4-2)15-10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3/b12-11+.
What are the key properties of 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene?
1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene has a molecular weight of 261.22 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-4-chlorohex-3-en-3-yl]sulfanylbenzene is sourced from PubChem (CID 11955005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).