2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane

C22H23ClS2 — CID 145412484

IUPAC2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane
SMILESCC.CSc1ccc(-c2ccc(-c3ccc(SC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C20H17ClS2.C2H6/c1-22-17-8-3-14(4-9-17)16-7-12-19(20(21)13-16)15-5-10-18(23-2)11-6-15;1-2/h3-13H,1-2H3;1-2H3
InChIKeyJOWLFJKJPWEGBK-UHFFFAOYSA-N
MW387.01 g/mol
LogP8.14
Rot. Bonds4

About 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane

2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane (PubChem CID 145412484) has the molecular formula C22H23ClS2 and a molecular weight of 387.01 g/mol. Its IUPAC name is 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane.

Molecular Properties

Compound Name2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane
PubChem CID145412484
Molecular FormulaC22H23ClS2
Molecular Weight387.01 g/mol
Exact Mass386.09
IUPAC Name2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane
SMILESCC.CSc1ccc(-c2ccc(-c3ccc(SC)cc3)c(Cl)c2)cc1
InChIInChI=1S/C20H17ClS2.C2H6/c1-22-17-8-3-14(4-9-17)16-7-12-19(20(21)13-16)15-5-10-18(23-2)11-6-15;1-2/h3-13H,1-2H3;1-2H3
InChIKeyJOWLFJKJPWEGBK-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.01
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane?
The IUPAC name of 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane (CID 145412484) is 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane.
What is the SMILES notation for 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane?
The canonical SMILES for 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane is CC.CSc1ccc(-c2ccc(-c3ccc(SC)cc3)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane?
The InChIKey is JOWLFJKJPWEGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClS2.C2H6/c1-22-17-8-3-14(4-9-17)16-7-12-19(20(21)13-16)15-5-10-18(23-2)11-6-15;1-2/h3-13H,1-2H3;1-2H3.
What are the key properties of 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane?
2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane has a molecular weight of 387.01 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-bis(4-methylsulfanylphenyl)benzene;ethane is sourced from PubChem (CID 145412484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).