1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene

C12H18O2S — CID 165440790

IUPAC1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
SMILESCOC(CCSc1cccc(C)c1)OC
InChIInChI=1S/C12H18O2S/c1-10-5-4-6-11(9-10)15-8-7-12(13-2)14-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyIETSTMNUEQNLSB-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.10
Rot. Bonds6

About 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene

1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene (PubChem CID 165440790) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
PubChem CID165440790
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene
SMILESCOC(CCSc1cccc(C)c1)OC
InChIInChI=1S/C12H18O2S/c1-10-5-4-6-11(9-10)15-8-7-12(13-2)14-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyIETSTMNUEQNLSB-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene
CID 63629155
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
2-(ethylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64808532
4-(3-methylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64625894
2-[2-(3-methylphenyl)sulfanylethoxy]ethanol
CID 61244346
2-(methylamino)-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63033091
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
5-methoxy-N-methyl-1-(3-methylphenyl)sulfanylpentan-2-amine
CID 114856059

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene?
The IUPAC name of 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene (CID 165440790) is 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene.
What is the SMILES notation for 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene?
The canonical SMILES for 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene is COC(CCSc1cccc(C)c1)OC.
What is the InChIKey of 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene?
The InChIKey is IETSTMNUEQNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-10-5-4-6-11(9-10)15-8-7-12(13-2)14-3/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene?
1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene has a molecular weight of 226.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethoxypropylsulfanyl)-3-methylbenzene is sourced from PubChem (CID 165440790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).