1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene

C13H20O2S — CID 118335121

IUPAC1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene
SMILESCCCCSc1ccc(C)c(OC)c1OC
InChIInChI=1S/C13H20O2S/c1-5-6-9-16-11-8-7-10(2)12(14-3)13(11)15-4/h7-8H,5-6,9H2,1-4H3
InChIKeyMDQMGGQFKRXBEV-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.90
Rot. Bonds6

About 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene

1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene (PubChem CID 118335121) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene
PubChem CID118335121
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene
SMILESCCCCSc1ccc(C)c(OC)c1OC
InChIInChI=1S/C13H20O2S/c1-5-6-9-16-11-8-7-10(2)12(14-3)13(11)15-4/h7-8H,5-6,9H2,1-4H3
InChIKeyMDQMGGQFKRXBEV-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
1-butyl-3-(3-butylsulfanyl-2-methoxy-5,6-dimethylphenyl)-2-methoxy-4,5-dimethylbenzene
CID 178156284
1-butylsulfanyl-4-(4-butylsulfanyl-2,5-dimethoxyphenyl)-2,5-dimethoxybenzene
CID 53240944
2-hexyl-1,3-dimethoxy-4-methylbenzene
CID 524849
2,3-dimethoxy-4-methylphenol;propane
CID 143012581
1-methyl-2-undecylsulfanylbenzene
CID 173415196
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
4-butylsulfanyl-5-methoxy-2,6-dimethylbenzene-1,3-diol
CID 143238614
(3-methyl-4-pentylsulfanylphenyl)methanamine
CID 107761403
5-butylsulfanyl-2-methylbenzenethiol
CID 155373301
butane;1,2-difluoro-3-methoxy-4-methylbenzene
CID 166159976

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene?
The IUPAC name of 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene (CID 118335121) is 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene.
What is the SMILES notation for 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene?
The canonical SMILES for 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene is CCCCSc1ccc(C)c(OC)c1OC.
What is the InChIKey of 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene?
The InChIKey is MDQMGGQFKRXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-5-6-9-16-11-8-7-10(2)12(14-3)13(11)15-4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene?
1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene has a molecular weight of 240.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2,3-dimethoxy-4-methylbenzene is sourced from PubChem (CID 118335121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).