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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Related Compounds

23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
CID 102127640
1-chloro-2-(4-methylsulfanylphenyl)benzene
CID 123340563
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
2-chloro-1-ethyl-4-(4-methylsulfanylphenyl)benzene
CID 143541778
2-chloro-4-(4-methylsulfanylphenyl)benzonitrile
CID 70699707
3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 57273599
1-(4-tert-butylphenyl)-2-chloro-4-phenylbenzene
CID 176866089
acetylene;2-chlorobicyclo[2.2.0]hexa-1,3,5-triene
CID 175402052
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
2-chloro-4-[2-chloro-4-[3-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]phenyl]phenyl]-1-fluorobenzene
CID 130359097
[4-[2-[3,5-bis[2-(4-methylsulfanylphenyl)phenyl]phenyl]phenyl]phenyl]methanethiol
CID 89041425
4-chloro-6-(4-methylsulfanylphenyl)pyrimidin-2-amine;ethane
CID 143206145

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).