N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide

C14H21NO3S — CID 115691423

IUPACN-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
SMILESCOc1ccc(SCC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(16)8-9-15(2)14(17)10-19-13-6-4-12(18-3)5-7-13/h4-7,11,16H,8-10H2,1-3H3
InChIKeyFHKCMLQBMANSNN-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.02
Rot. Bonds7

About N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide

N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide (PubChem CID 115691423) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
PubChem CID115691423
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide
SMILESCOc1ccc(SCC(=O)N(C)CCC(C)O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(16)8-9-15(2)14(17)10-19-13-6-4-12(18-3)5-7-13/h4-7,11,16H,8-10H2,1-3H3
InChIKeyFHKCMLQBMANSNN-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxybutyl)-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 111695495
2-(2-fluorophenyl)sulfanyl-N-(3-hydroxybutyl)-N-methylacetamide
CID 115691480
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78791495
2-[carboxymethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 63651913
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119657249
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
2-(4-ethoxyphenyl)sulfanyl-N-methyl-N-propan-2-ylacetamide
CID 86912273
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
N-(3-hydroxybutyl)-N-methyl-2-propan-2-ylsulfanylacetamide
CID 115691770
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
2-[ethyl-[2-(4-methoxyphenyl)sulfanylacetyl]amino]acetic acid
CID 54900940
N-(3-hydroxybutyl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 111695957

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide?
The IUPAC name of N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide (CID 115691423) is N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide is COc1ccc(SCC(=O)N(C)CCC(C)O)cc1.
What is the InChIKey of N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide?
The InChIKey is FHKCMLQBMANSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(16)8-9-15(2)14(17)10-19-13-6-4-12(18-3)5-7-13/h4-7,11,16H,8-10H2,1-3H3.
What are the key properties of N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide?
N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide has a molecular weight of 283.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2-(4-methoxyphenyl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 115691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).