N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide

C12H17NOS — CID 46907060

IUPACN-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide
SMILESCCC(Cc1ccc(SC)cc1)NC=O
InChIInChI=1S/C12H17NOS/c1-3-11(13-9-14)8-10-4-6-12(15-2)7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyNFMVEFOUYGHBKE-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.48
Rot. Bonds6

About N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide

N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide (PubChem CID 46907060) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide
PubChem CID46907060
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide
SMILESCCC(Cc1ccc(SC)cc1)NC=O
InChIInChI=1S/C12H17NOS/c1-3-11(13-9-14)8-10-4-6-12(15-2)7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyNFMVEFOUYGHBKE-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide?
The IUPAC name of N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide (CID 46907060) is N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide.
What is the SMILES notation for N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide?
The canonical SMILES for N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide is CCC(Cc1ccc(SC)cc1)NC=O.
What is the InChIKey of N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide?
The InChIKey is NFMVEFOUYGHBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-11(13-9-14)8-10-4-6-12(15-2)7-5-10/h4-7,9,11H,3,8H2,1-2H3,(H,13,14).
What are the key properties of N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide?
N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide has a molecular weight of 223.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfanylphenyl)butan-2-yl]formamide is sourced from PubChem (CID 46907060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).