2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide

C13H15NOS — CID 78815263

IUPAC2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCc1ccccc1C
InChIInChI=1S/C13H15NOS/c1-3-8-14-13(15)10-16-9-12-7-5-4-6-11(12)2/h1,4-7H,8-10H2,2H3,(H,14,15)
InChIKeyYSSOKNMFNIEBQO-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.98
Rot. Bonds5

About 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide

2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide (PubChem CID 78815263) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
PubChem CID78815263
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCc1ccccc1C
InChIInChI=1S/C13H15NOS/c1-3-8-14-13(15)10-16-9-12-7-5-4-6-11(12)2/h1,4-7H,8-10H2,2H3,(H,14,15)
InChIKeyYSSOKNMFNIEBQO-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.98
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

N-(2,6-dimethylphenyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]acetamide
CID 7654950
2-[(2-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 846734
2-[(2-bromophenyl)methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 4184529
N-(2-chlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 875874
N-(furan-2-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 676282
N-(2-ethyl-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 893537
N-(2,6-difluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7985076
2-[(2-methylphenyl)methylsulfonylamino]-N-prop-2-ynylacetamide
CID 56787533
2-[(2-methylphenyl)methylsulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 2985571
N-(2-amino-6-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 62772095
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 110007036
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide (CID 78815263) is 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide is C#CCNC(=O)CSCc1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide?
The InChIKey is YSSOKNMFNIEBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-8-14-13(15)10-16-9-12-7-5-4-6-11(12)2/h1,4-7H,8-10H2,2H3,(H,14,15).
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide?
2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide has a molecular weight of 233.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 78815263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).