3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol

C16H27NOS — CID 66105437

IUPAC3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNC(CSCC(C)CO)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NOS/c1-5-17-16(11-19-10-12(2)9-18)15-7-6-13(3)14(4)8-15/h6-8,12,16-18H,5,9-11H2,1-4H3
InChIKeyAWUBOJBSNMPOQI-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.32
Rot. Bonds8

About 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol

3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66105437) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66105437
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNC(CSCC(C)CO)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NOS/c1-5-17-16(11-19-10-12(2)9-18)15-7-6-13(3)14(4)8-15/h6-8,12,16-18H,5,9-11H2,1-4H3
InChIKeyAWUBOJBSNMPOQI-UHFFFAOYSA-N
XLogP3.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105660
3-[2-(ethylamino)-2-(4-propylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66102568
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
1-(3,4-dimethylphenyl)-N-ethyl-2-pyrimidin-2-ylsulfanylethanamine
CID 64650599
N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107763957
1-(3,4-dimethylphenyl)-N-ethyl-2-(5-methylpyrimidin-2-yl)sulfanylethanamine
CID 64626397
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496920
2-cyclohexylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64634423
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
1-(3,4-dimethylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43488017
2-(ethylamino)-2-(4-fluoro-3-methylphenyl)ethanol
CID 62119943

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol (CID 66105437) is 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol is CCNC(CSCC(C)CO)c1ccc(C)c(C)c1.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is AWUBOJBSNMPOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-17-16(11-19-10-12(2)9-18)15-7-6-13(3)14(4)8-15/h6-8,12,16-18H,5,9-11H2,1-4H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 281.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66105437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).