1-butoxy-4-methyl-2-methylsulfanylbenzene

C12H18OS — CID 22950612

IUPAC1-butoxy-4-methyl-2-methylsulfanylbenzene
SMILESCCCCOc1ccc(C)cc1SC
InChIInChI=1S/C12H18OS/c1-4-5-8-13-11-7-6-10(2)9-12(11)14-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXBFAMQWSUVMUDR-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.90
Rot. Bonds5

About 1-butoxy-4-methyl-2-methylsulfanylbenzene

1-butoxy-4-methyl-2-methylsulfanylbenzene (PubChem CID 22950612) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-butoxy-4-methyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-butoxy-4-methyl-2-methylsulfanylbenzene
PubChem CID22950612
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-butoxy-4-methyl-2-methylsulfanylbenzene
SMILESCCCCOc1ccc(C)cc1SC
InChIInChI=1S/C12H18OS/c1-4-5-8-13-11-7-6-10(2)9-12(11)14-3/h6-7,9H,4-5,8H2,1-3H3
InChIKeyXBFAMQWSUVMUDR-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
1-butoxy-2-ethyl-4-methylbenzene
CID 20826275
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
1-(2-butoxy-5-methylphenyl)-N-ethylethanamine
CID 43505150
(1R)-1-(2-butoxy-4-methylphenyl)ethanamine
CID 63639629
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-butoxy-4-methylbenzaldehyde
CID 162455333
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679
2-butoxy-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930175

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-methyl-2-methylsulfanylbenzene?
The IUPAC name of 1-butoxy-4-methyl-2-methylsulfanylbenzene (CID 22950612) is 1-butoxy-4-methyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-butoxy-4-methyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-butoxy-4-methyl-2-methylsulfanylbenzene is CCCCOc1ccc(C)cc1SC.
What is the InChIKey of 1-butoxy-4-methyl-2-methylsulfanylbenzene?
The InChIKey is XBFAMQWSUVMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-4-5-8-13-11-7-6-10(2)9-12(11)14-3/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-butoxy-4-methyl-2-methylsulfanylbenzene?
1-butoxy-4-methyl-2-methylsulfanylbenzene has a molecular weight of 210.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-methyl-2-methylsulfanylbenzene is sourced from PubChem (CID 22950612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).