1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene

C28H28S2 — CID 143856903

IUPAC1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2cccc(C)c2)cc1
InChIInChI=1S/2C14H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14/h2*3-10H,1-2H3
InChIKeyQHWBTFQOEKDCEH-UHFFFAOYSA-N
MW428.67 g/mol
LogP8.91
Rot. Bonds4

About 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene

1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene (PubChem CID 143856903) has the molecular formula C28H28S2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
PubChem CID143856903
Molecular FormulaC28H28S2
Molecular Weight428.67 g/mol
Exact Mass428.16
IUPAC Name1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
SMILESCc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2cccc(C)c2)cc1
InChIInChI=1S/2C14H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14/h2*3-10H,1-2H3
InChIKeyQHWBTFQOEKDCEH-UHFFFAOYSA-N
XLogP8.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)sulfanylphenol
CID 20780501
3-(4-methylphenyl)sulfanylbenzenethiol
CID 126723170
1-chloro-3-(4-methylphenyl)sulfanylbenzene
CID 91027886
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
3-methyl-5-(3-methylphenyl)sulfanylaniline
CID 112648769
6-(3-methylphenyl)sulfanyl-1,2,3,4-tetrahydronaphthalene
CID 144987176
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
1,3-bis(4-methylphenoxy)benzene;1,4-bis(4-methylphenoxy)benzene;methane;1-methyl-4-[4-[4-(4-methylphenoxy)phenoxy]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,3-xylene
CID 161224298
1-methyl-3-(4-methylphenoxy)benzene;1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 164975954
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene (CID 143856903) is 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene is Cc1ccc(Sc2ccc(C)cc2)cc1.Cc1ccc(Sc2cccc(C)c2)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene?
The InChIKey is QHWBTFQOEKDCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14/h2*3-10H,1-2H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene?
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene has a molecular weight of 428.67 g/mol, XLogP of 8.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene is sourced from PubChem (CID 143856903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).