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

C20H28S2 — CID 159933964

IUPAC1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane
SMILESCCCSCCC.Cc1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14S.C6H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-3-5-7-6-4-2/h3-10H,1-2H3;3-6H2,1-2H3
InChIKeyNZZPRVNLUANINV-UHFFFAOYSA-N
MW332.58 g/mol
LogP6.99
Rot. Bonds6

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

1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane (PubChem CID 159933964) has the molecular formula C20H28S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane
PubChem CID159933964
Molecular FormulaC20H28S2
Molecular Weight332.58 g/mol
Exact Mass332.16
IUPAC Name1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane
SMILESCCCSCCC.Cc1ccc(Sc2ccc(C)cc2)cc1
InChIInChI=1S/C14H14S.C6H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-3-5-7-6-4-2/h3-10H,1-2H3;3-6H2,1-2H3
InChIKeyNZZPRVNLUANINV-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
CID 70548130
CID 70548130
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
CID 143787310
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
1,2-dimethyl-4-[4-(4-methylphenyl)sulfanylphenyl]sulfanylbenzene
CID 135192592
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
1-methyl-4-(4-nitrosophenyl)sulfanylbenzene
CID 142040768
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
3,5-bis[(4-methylphenyl)sulfanyl]benzenethiol
CID 15418230

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane?
The IUPAC name of 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane (CID 159933964) is 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane is CCCSCCC.Cc1ccc(Sc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane?
The InChIKey is NZZPRVNLUANINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.C6H14S/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;1-3-5-7-6-4-2/h3-10H,1-2H3;3-6H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane?
1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane has a molecular weight of 332.58 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-propylsulfanylpropane is sourced from PubChem (CID 159933964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).