1-methyl-2-undecylsulfanylbenzene

C18H30S — CID 173415196

IUPAC1-methyl-2-undecylsulfanylbenzene
SMILESCCCCCCCCCCCSc1ccccc1C
InChIInChI=1S/C18H30S/c1-3-4-5-6-7-8-9-10-13-16-19-18-15-12-11-14-17(18)2/h11-12,14-15H,3-10,13,16H2,1-2H3
InChIKeyDKACSOKMMZMJFZ-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.62
Rot. Bonds11

About 1-methyl-2-undecylsulfanylbenzene

1-methyl-2-undecylsulfanylbenzene (PubChem CID 173415196) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 1-methyl-2-undecylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-2-undecylsulfanylbenzene
PubChem CID173415196
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name1-methyl-2-undecylsulfanylbenzene
SMILESCCCCCCCCCCCSc1ccccc1C
InChIInChI=1S/C18H30S/c1-3-4-5-6-7-8-9-10-13-16-19-18-15-12-11-14-17(18)2/h11-12,14-15H,3-10,13,16H2,1-2H3
InChIKeyDKACSOKMMZMJFZ-UHFFFAOYSA-N
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.62
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

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CID 91139382
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-undecylsulfanylbenzene?
The IUPAC name of 1-methyl-2-undecylsulfanylbenzene (CID 173415196) is 1-methyl-2-undecylsulfanylbenzene.
What is the SMILES notation for 1-methyl-2-undecylsulfanylbenzene?
The canonical SMILES for 1-methyl-2-undecylsulfanylbenzene is CCCCCCCCCCCSc1ccccc1C.
What is the InChIKey of 1-methyl-2-undecylsulfanylbenzene?
The InChIKey is DKACSOKMMZMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-3-4-5-6-7-8-9-10-13-16-19-18-15-12-11-14-17(18)2/h11-12,14-15H,3-10,13,16H2,1-2H3.
What are the key properties of 1-methyl-2-undecylsulfanylbenzene?
1-methyl-2-undecylsulfanylbenzene has a molecular weight of 278.50 g/mol, XLogP of 6.62, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-undecylsulfanylbenzene is sourced from PubChem (CID 173415196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).