N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide

C9H17NOS — CID 155371477

IUPACN-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide
SMILESCC/C=C(\C)C(NC(C)=O)SC
InChIInChI=1S/C9H17NOS/c1-5-6-7(2)9(12-4)10-8(3)11/h6,9H,5H2,1-4H3,(H,10,11)/b7-6+
InChIKeyAMSRMGZQMGCXRE-VOTSOKGWSA-N
MW187.31 g/mol
LogP2.17
Rot. Bonds4

About N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide

N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide (PubChem CID 155371477) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide.

Molecular Properties

Compound NameN-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide
PubChem CID155371477
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameN-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide
SMILESCC/C=C(\C)C(NC(C)=O)SC
InChIInChI=1S/C9H17NOS/c1-5-6-7(2)9(12-4)10-8(3)11/h6,9H,5H2,1-4H3,(H,10,11)/b7-6+
InChIKeyAMSRMGZQMGCXRE-VOTSOKGWSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide?
The IUPAC name of N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide (CID 155371477) is N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide.
What is the SMILES notation for N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide?
The canonical SMILES for N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide is CC/C=C(\C)C(NC(C)=O)SC.
What is the InChIKey of N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide?
The InChIKey is AMSRMGZQMGCXRE-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H17NOS/c1-5-6-7(2)9(12-4)10-8(3)11/h6,9H,5H2,1-4H3,(H,10,11)/b7-6+.
What are the key properties of N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide?
N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide has a molecular weight of 187.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-methyl-1-methylsulfanylpent-2-enyl]acetamide is sourced from PubChem (CID 155371477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).