3-hexylsulfanyl-1,2,4,5-tetramethylbenzene

C16H26S — CID 10777103

IUPAC3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
SMILESCCCCCCSc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H26S/c1-6-7-8-9-10-17-16-14(4)12(2)11-13(3)15(16)5/h11H,6-10H2,1-5H3
InChIKeyXWDBVWHSNGJYJJ-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.59
Rot. Bonds6

About 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene

3-hexylsulfanyl-1,2,4,5-tetramethylbenzene (PubChem CID 10777103) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
PubChem CID10777103
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
SMILESCCCCCCSc1c(C)c(C)cc(C)c1C
InChIInChI=1S/C16H26S/c1-6-7-8-9-10-17-16-14(4)12(2)11-13(3)15(16)5/h11H,6-10H2,1-5H3
InChIKeyXWDBVWHSNGJYJJ-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.59
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

5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
1-dodecylsulfanyl-2,3,5,6-tetrafluoro-4-methylbenzene
CID 58122722
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
6-decylsulfanyl-13-methylpentacene
CID 134467528
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
3-dodecylsulfanyl-1,2,4,5-tetrafluorobenzene
CID 58436006
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1,2,3-tris(pentylsulfanyl)-5-propylbenzene
CID 91807771
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
1-methyl-2-undecylsulfanylbenzene
CID 173415196
1,4-dichloro-2,5-bis(heptylsulfanyl)benzene
CID 71322457
4,5,6-tris(octylsulfanyl)triazine
CID 174797616

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene (CID 10777103) is 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene is CCCCCCSc1c(C)c(C)cc(C)c1C.
What is the InChIKey of 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene?
The InChIKey is XWDBVWHSNGJYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-6-7-8-9-10-17-16-14(4)12(2)11-13(3)15(16)5/h11H,6-10H2,1-5H3.
What are the key properties of 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene?
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene has a molecular weight of 250.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 10777103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).