2-phenylsulfanyl-N-prop-2-ynylpropanamide

C12H13NOS — CID 46653085

IUPAC2-phenylsulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C12H13NOS/c1-3-9-13-12(14)10(2)15-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3,(H,13,14)
InChIKeyMFFFGWDSIRJNRJ-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.92
Rot. Bonds4

About 2-phenylsulfanyl-N-prop-2-ynylpropanamide

2-phenylsulfanyl-N-prop-2-ynylpropanamide (PubChem CID 46653085) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-phenylsulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-phenylsulfanyl-N-prop-2-ynylpropanamide
PubChem CID46653085
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2-phenylsulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1ccccc1
InChIInChI=1S/C12H13NOS/c1-3-9-13-12(14)10(2)15-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3,(H,13,14)
InChIKeyMFFFGWDSIRJNRJ-UHFFFAOYSA-N
XLogP1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
N-(2-ethyl-2-hydroxybutyl)-2-phenylsulfanylpropanamide
CID 111483364
(2S)-2-phenylsulfanyl-N-(3-propan-2-yloxypropyl)propanamide
CID 40604017
N-(naphthalen-1-ylmethyl)-2-phenylsulfanylpropanamide
CID 133218931
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylpropanamide
CID 43304841
(2S)-N-(2-cyclopentylsulfanylethyl)-2-phenylsulfanylpropanamide
CID 94101620
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
N-(3-ethoxypropyl)-2-phenylsulfanylpropanamide
CID 3584948
(2S)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)propanamide
CID 28771750

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-phenylsulfanyl-N-prop-2-ynylpropanamide (CID 46653085) is 2-phenylsulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-phenylsulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-phenylsulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is MFFFGWDSIRJNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-3-9-13-12(14)10(2)15-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3,(H,13,14).
What are the key properties of 2-phenylsulfanyl-N-prop-2-ynylpropanamide?
2-phenylsulfanyl-N-prop-2-ynylpropanamide has a molecular weight of 219.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 46653085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).