1-methoxybutylsulfanylbenzene

C11H16OS — CID 12658871

IUPAC1-methoxybutylsulfanylbenzene
SMILESCCCC(OC)Sc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-7-11(12-2)13-10-8-5-4-6-9-10/h4-6,8-9,11H,3,7H2,1-2H3
InChIKeyLEKJYFIIRUZTQI-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.55
Rot. Bonds5

About 1-methoxybutylsulfanylbenzene

1-methoxybutylsulfanylbenzene (PubChem CID 12658871) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-methoxybutylsulfanylbenzene.

Molecular Properties

Compound Name1-methoxybutylsulfanylbenzene
PubChem CID12658871
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name1-methoxybutylsulfanylbenzene
SMILESCCCC(OC)Sc1ccccc1
InChIInChI=1S/C11H16OS/c1-3-7-11(12-2)13-10-8-5-4-6-9-10/h4-6,8-9,11H,3,7H2,1-2H3
InChIKeyLEKJYFIIRUZTQI-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Phenyl Vinyl Sulfide
CID 74572
(Ethylthio)benzene
CID 12144
2-(Phenylthio)ethanol
CID 69685
Phenyl propyl sulfide
CID 13407
1-(Phenylthio)-2-propanol
CID 99788
Ethanethioic acid, S-phenyl ester
CID 13630
17277-58-6
CID 123375
S-Allylthiobenzene
CID 79180
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Benzene, (butylthio)-
CID 136905
Ethylphenylsulfoxide
CID 138143
Prenylphenyl sulfide
CID 329234

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutylsulfanylbenzene?
The IUPAC name of 1-methoxybutylsulfanylbenzene (CID 12658871) is 1-methoxybutylsulfanylbenzene.
What is the SMILES notation for 1-methoxybutylsulfanylbenzene?
The canonical SMILES for 1-methoxybutylsulfanylbenzene is CCCC(OC)Sc1ccccc1.
What is the InChIKey of 1-methoxybutylsulfanylbenzene?
The InChIKey is LEKJYFIIRUZTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-7-11(12-2)13-10-8-5-4-6-9-10/h4-6,8-9,11H,3,7H2,1-2H3.
What are the key properties of 1-methoxybutylsulfanylbenzene?
1-methoxybutylsulfanylbenzene has a molecular weight of 196.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutylsulfanylbenzene is sourced from PubChem (CID 12658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).