3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol

C17H23NOS2 — CID 82074544

IUPAC3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol
SMILESCCSc1ccc(C(O)CCN(C)Cc2ccccc2)s1
InChIInChI=1S/C17H23NOS2/c1-3-20-17-10-9-16(21-17)15(19)11-12-18(2)13-14-7-5-4-6-8-14/h4-10,15,19H,3,11-13H2,1-2H3
InChIKeyYQEKGOHUMWSSIJ-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.42
Rot. Bonds8

About 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol

3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol (PubChem CID 82074544) has the molecular formula C17H23NOS2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol
PubChem CID82074544
Molecular FormulaC17H23NOS2
Molecular Weight321.51 g/mol
Exact Mass321.12
IUPAC Name3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol
SMILESCCSc1ccc(C(O)CCN(C)Cc2ccccc2)s1
InChIInChI=1S/C17H23NOS2/c1-3-20-17-10-9-16(21-17)15(19)11-12-18(2)13-14-7-5-4-6-8-14/h4-10,15,19H,3,11-13H2,1-2H3
InChIKeyYQEKGOHUMWSSIJ-UHFFFAOYSA-N
XLogP4.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol (CID 82074544) is 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol is CCSc1ccc(C(O)CCN(C)Cc2ccccc2)s1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol?
The InChIKey is YQEKGOHUMWSSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS2/c1-3-20-17-10-9-16(21-17)15(19)11-12-18(2)13-14-7-5-4-6-8-14/h4-10,15,19H,3,11-13H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol?
3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol has a molecular weight of 321.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(5-ethylsulfanylthiophen-2-yl)propan-1-ol is sourced from PubChem (CID 82074544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).