1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene

C16H18S3 — CID 71336749

IUPAC1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
SMILESCc1ccc(SCSCSc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18S3/c1-13-3-7-15(8-4-13)18-11-17-12-19-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyZHNASQSNGGQDRJ-UHFFFAOYSA-N
MW306.52 g/mol
LogP5.84
Rot. Bonds6

About 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene

1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene (PubChem CID 71336749) has the molecular formula C16H18S3 and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
PubChem CID71336749
Molecular FormulaC16H18S3
Molecular Weight306.52 g/mol
Exact Mass306.06
IUPAC Name1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
SMILESCc1ccc(SCSCSc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18S3/c1-13-3-7-15(8-4-13)18-11-17-12-19-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyZHNASQSNGGQDRJ-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;1-ethylsulfanyl-4-methylbenzene
CID 142940651
1-methyl-4-prop-2-ynylsulfanylbenzene
CID 11030151
1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
CID 11106800
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-benzylsulfanyl-4-methylbenzene
CID 10940369
3-(4-methylphenyl)sulfanylprop-1-en-2-amine
CID 143815010
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
4-(4-methylphenyl)sulfanylbut-2-en-1-ol
CID 131876387
(2S)-3-methyl-1-(4-methylphenyl)sulfanylbutan-2-ol
CID 11401570

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene (CID 71336749) is 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene is Cc1ccc(SCSCSc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene?
The InChIKey is ZHNASQSNGGQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S3/c1-13-3-7-15(8-4-13)18-11-17-12-19-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene?
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene has a molecular weight of 306.52 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene is sourced from PubChem (CID 71336749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).