1-methoxydecylsulfanylmethylbenzene

C18H30OS — CID 23652041

IUPAC1-methoxydecylsulfanylmethylbenzene
SMILESCCCCCCCCCC(OC)SCc1ccccc1
InChIInChI=1S/C18H30OS/c1-3-4-5-6-7-8-12-15-18(19-2)20-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeyCBQQKEMHFHUWPV-UHFFFAOYSA-N
MW294.50 g/mol
LogP6.03
Rot. Bonds12

About 1-methoxydecylsulfanylmethylbenzene

1-methoxydecylsulfanylmethylbenzene (PubChem CID 23652041) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 1-methoxydecylsulfanylmethylbenzene.

Molecular Properties

Compound Name1-methoxydecylsulfanylmethylbenzene
PubChem CID23652041
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name1-methoxydecylsulfanylmethylbenzene
SMILESCCCCCCCCCC(OC)SCc1ccccc1
InChIInChI=1S/C18H30OS/c1-3-4-5-6-7-8-12-15-18(19-2)20-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3
InChIKeyCBQQKEMHFHUWPV-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-Ethoxypropyl)benzene
CID 79929
2-((2-Phenylethyl)thio)ethanol
CID 19605
O-n-Butyl-S-benzyl-xanthate
CID 22192
Benzene, (3-propoxypropyl)-
CID 84329
1-Methoxy-3-phenylpropane
CID 576410
[2-(Dodecylsulfanyl)ethyl]benzene
CID 232051
2-Methoxy-1-phenylethane-1-thiol
CID 23380571
Octyl Thiocinnamate
CID 24851385
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
CID 163195816
beta-(Methylthio)benzeneethanol
CID 11367227
m-Fluorobenzyl n-butylxanthate
CID 129829372
m-Fluorobenzyl isobutylxanthate
CID 129829373

Frequently Asked Questions

What is the IUPAC name of 1-methoxydecylsulfanylmethylbenzene?
The IUPAC name of 1-methoxydecylsulfanylmethylbenzene (CID 23652041) is 1-methoxydecylsulfanylmethylbenzene.
What is the SMILES notation for 1-methoxydecylsulfanylmethylbenzene?
The canonical SMILES for 1-methoxydecylsulfanylmethylbenzene is CCCCCCCCCC(OC)SCc1ccccc1.
What is the InChIKey of 1-methoxydecylsulfanylmethylbenzene?
The InChIKey is CBQQKEMHFHUWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-3-4-5-6-7-8-12-15-18(19-2)20-16-17-13-10-9-11-14-17/h9-11,13-14,18H,3-8,12,15-16H2,1-2H3.
What are the key properties of 1-methoxydecylsulfanylmethylbenzene?
1-methoxydecylsulfanylmethylbenzene has a molecular weight of 294.50 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxydecylsulfanylmethylbenzene is sourced from PubChem (CID 23652041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).