1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene

C14H22O2S — CID 63629155

IUPAC1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene
SMILESCCOC(CCSc1cccc(C)c1)OCC
InChIInChI=1S/C14H22O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyGKDKKIFLFASTAT-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.88
Rot. Bonds8

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

1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene (PubChem CID 63629155) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene
PubChem CID63629155
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene
SMILESCCOC(CCSc1cccc(C)c1)OCC
InChIInChI=1S/C14H22O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h6-8,11,14H,4-5,9-10H2,1-3H3
InChIKeyGKDKKIFLFASTAT-UHFFFAOYSA-N
XLogP3.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.88
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-dimethoxypropylsulfanyl)-3-methylbenzene
CID 165440790
2-ethoxy-4-(3-methylphenyl)sulfanylbutanoic acid
CID 63099476
2-chloro-4-(3,3-diethoxypropylsulfanyl)aniline
CID 81092982
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-amino-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64819222
2-(ethylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64808532
4-(3-methylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64625894
N-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
N-[2-(3-methylphenyl)sulfanylethyl]pentan-2-amine
CID 62580487
2-(methylamino)-4-(3-methylphenyl)sulfanylbutan-1-ol
CID 64806432
N-methyl-6-(3-methylphenyl)sulfanylhexan-3-amine
CID 106808414
N-ethyl-5-(3-methylphenyl)sulfanylpentan-2-amine
CID 64628101

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene?
The IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene (CID 63629155) is 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene?
The canonical SMILES for 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene is CCOC(CCSc1cccc(C)c1)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene?
The InChIKey is GKDKKIFLFASTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-15-14(16-5-2)9-10-17-13-8-6-7-12(3)11-13/h6-8,11,14H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene?
1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene has a molecular weight of 254.39 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfanyl)-3-methylbenzene is sourced from PubChem (CID 63629155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).