3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol

C18H23NOS — CID 107772617

IUPAC3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)SC(c1ccccc1)C(N)c1ccccc1
InChIInChI=1S/C18H23NOS/c1-13(20)14(2)21-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-14,17-18,20H,19H2,1-2H3
InChIKeyFSXUHMGBJMSXON-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.93
Rot. Bonds6

About 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol

3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol (PubChem CID 107772617) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol
PubChem CID107772617
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol
SMILESCC(O)C(C)SC(c1ccccc1)C(N)c1ccccc1
InChIInChI=1S/C18H23NOS/c1-13(20)14(2)21-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-14,17-18,20H,19H2,1-2H3
InChIKeyFSXUHMGBJMSXON-UHFFFAOYSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol?
The IUPAC name of 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol (CID 107772617) is 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol is CC(O)C(C)SC(c1ccccc1)C(N)c1ccccc1.
What is the InChIKey of 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol?
The InChIKey is FSXUHMGBJMSXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-13(20)14(2)21-18(16-11-7-4-8-12-16)17(19)15-9-5-3-6-10-15/h3-14,17-18,20H,19H2,1-2H3.
What are the key properties of 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol?
3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol has a molecular weight of 301.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,2-diphenylethyl)sulfanylbutan-2-ol is sourced from PubChem (CID 107772617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).