1-[1-(disulfanyl)hexyl]-3-methylbenzene

C13H20S2 — CID 166830915

IUPAC1-[1-(disulfanyl)hexyl]-3-methylbenzene
SMILESCCCCCC(SS)c1cccc(C)c1
InChIInChI=1S/C13H20S2/c1-3-4-5-9-13(15-14)12-8-6-7-11(2)10-12/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyPOURYYUJQYDOOZ-UHFFFAOYSA-N
MW240.44 g/mol
LogP5.19
Rot. Bonds6

About 1-[1-(disulfanyl)hexyl]-3-methylbenzene

1-[1-(disulfanyl)hexyl]-3-methylbenzene (PubChem CID 166830915) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is 1-[1-(disulfanyl)hexyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-(disulfanyl)hexyl]-3-methylbenzene
PubChem CID166830915
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Name1-[1-(disulfanyl)hexyl]-3-methylbenzene
SMILESCCCCCC(SS)c1cccc(C)c1
InChIInChI=1S/C13H20S2/c1-3-4-5-9-13(15-14)12-8-6-7-11(2)10-12/h6-8,10,13-14H,3-5,9H2,1-2H3
InChIKeyPOURYYUJQYDOOZ-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylphenyl)decan-1-ol
CID 63411280
2-(3-methylphenyl)undecan-1-ol
CID 79417930
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
N-methyl-1-(3-methylphenyl)decan-1-amine
CID 55186614
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416
1-(3-methylphenyl)butane-1-thiol
CID 175144384
2-(3-methylphenyl)-N-propyloctan-1-amine
CID 79416667
N-methyl-2-(3-methylphenyl)-2-octan-2-yloxyethanamine
CID 63476257
1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954
1-(3-methylphenyl)sulfanylundecan-2-ol
CID 66086586
1-(3-methylphenyl)-N-propan-2-ylpentan-1-amine
CID 79412449
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677

Frequently Asked Questions

What is the IUPAC name of 1-[1-(disulfanyl)hexyl]-3-methylbenzene?
The IUPAC name of 1-[1-(disulfanyl)hexyl]-3-methylbenzene (CID 166830915) is 1-[1-(disulfanyl)hexyl]-3-methylbenzene.
What is the SMILES notation for 1-[1-(disulfanyl)hexyl]-3-methylbenzene?
The canonical SMILES for 1-[1-(disulfanyl)hexyl]-3-methylbenzene is CCCCCC(SS)c1cccc(C)c1.
What is the InChIKey of 1-[1-(disulfanyl)hexyl]-3-methylbenzene?
The InChIKey is POURYYUJQYDOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S2/c1-3-4-5-9-13(15-14)12-8-6-7-11(2)10-12/h6-8,10,13-14H,3-5,9H2,1-2H3.
What are the key properties of 1-[1-(disulfanyl)hexyl]-3-methylbenzene?
1-[1-(disulfanyl)hexyl]-3-methylbenzene has a molecular weight of 240.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(disulfanyl)hexyl]-3-methylbenzene is sourced from PubChem (CID 166830915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).