1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene

C23H40S — CID 138735563

IUPAC1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene
SMILESCCCCCCCC(C)(CCCCCC)Cc1ccc(SC)cc1
InChIInChI=1S/C23H40S/c1-5-7-9-11-13-19-23(3,18-12-10-8-6-2)20-21-14-16-22(24-4)17-15-21/h14-17H,5-13,18-20H2,1-4H3
InChIKeyCDUBOOJQIYOGIZ-UHFFFAOYSA-N
MW348.64 g/mol
LogP8.29
Rot. Bonds14

About 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene

1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene (PubChem CID 138735563) has the molecular formula C23H40S and a molecular weight of 348.64 g/mol. Its IUPAC name is 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene
PubChem CID138735563
Molecular FormulaC23H40S
Molecular Weight348.64 g/mol
Exact Mass348.29
IUPAC Name1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene
SMILESCCCCCCCC(C)(CCCCCC)Cc1ccc(SC)cc1
InChIInChI=1S/C23H40S/c1-5-7-9-11-13-19-23(3,18-12-10-8-6-2)20-21-14-16-22(24-4)17-15-21/h14-17H,5-13,18-20H2,1-4H3
InChIKeyCDUBOOJQIYOGIZ-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4-methylsulfanylphenyl)hexan-2-ol
CID 98015312
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
diethyl-heptyl-[4-(4-methylphenyl)butyl]azanium;1-methyl-4-methylsulfanylbenzene
CID 176697815
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-[[4-[2,2-bis(hydroxymethyl)tetradecyl]phenyl]methyl]-2-dodecylpropane-1,3-diol
CID 142736441
5-butyl-5-methylpentadecane
CID 174700907
1-chloro-4-(2-methyl-2-prop-1-en-2-yldecyl)benzene
CID 101152697
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573

Frequently Asked Questions

What is the IUPAC name of 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene (CID 138735563) is 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene is CCCCCCCC(C)(CCCCCC)Cc1ccc(SC)cc1.
What is the InChIKey of 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene?
The InChIKey is CDUBOOJQIYOGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40S/c1-5-7-9-11-13-19-23(3,18-12-10-8-6-2)20-21-14-16-22(24-4)17-15-21/h14-17H,5-13,18-20H2,1-4H3.
What are the key properties of 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene?
1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene has a molecular weight of 348.64 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hexyl-2-methylnonyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 138735563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).