1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene

C12H15ClS2 — CID 135085786

IUPAC1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene
SMILESCCSC(=Cc1ccc(Cl)cc1)SCC
InChIInChI=1S/C12H15ClS2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyDHPVEVQDNHQCMW-UHFFFAOYSA-N
MW258.84 g/mol
LogP5.14
Rot. Bonds5

About 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene

1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene (PubChem CID 135085786) has the molecular formula C12H15ClS2 and a molecular weight of 258.84 g/mol. Its IUPAC name is 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene
PubChem CID135085786
Molecular FormulaC12H15ClS2
Molecular Weight258.84 g/mol
Exact Mass258.03
IUPAC Name1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene
SMILESCCSC(=Cc1ccc(Cl)cc1)SCC
InChIInChI=1S/C12H15ClS2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyDHPVEVQDNHQCMW-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.84
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene?
The IUPAC name of 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene (CID 135085786) is 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene?
The canonical SMILES for 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene is CCSC(=Cc1ccc(Cl)cc1)SCC.
What is the InChIKey of 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene?
The InChIKey is DHPVEVQDNHQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClS2/c1-3-14-12(15-4-2)9-10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene?
1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene has a molecular weight of 258.84 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(ethylsulfanyl)ethenyl]-4-chlorobenzene is sourced from PubChem (CID 135085786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).