N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide

C13H19NO2S — CID 144619965

IUPACN-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1cccc(O)c1
InChIInChI=1S/C13H19NO2S/c1-3-4-8-14(2)13(16)10-17-12-7-5-6-11(15)9-12/h5-7,9,15H,3-4,8,10H2,1-2H3
InChIKeyUVASCMFLQHOBRS-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.74
Rot. Bonds6

About N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide

N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide (PubChem CID 144619965) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide
PubChem CID144619965
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide
SMILESCCCCN(C)C(=O)CSc1cccc(O)c1
InChIInChI=1S/C13H19NO2S/c1-3-4-8-14(2)13(16)10-17-12-7-5-6-11(15)9-12/h5-7,9,15H,3-4,8,10H2,1-2H3
InChIKeyUVASCMFLQHOBRS-UHFFFAOYSA-N
XLogP2.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide (CID 144619965) is N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide is CCCCN(C)C(=O)CSc1cccc(O)c1.
What is the InChIKey of N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide?
The InChIKey is UVASCMFLQHOBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-4-8-14(2)13(16)10-17-12-7-5-6-11(15)9-12/h5-7,9,15H,3-4,8,10H2,1-2H3.
What are the key properties of N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide?
N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide has a molecular weight of 253.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 144619965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).