1-but-2-ynylsulfanyl-N,N-dimethylethenamine

C8H13NS — CID 126607413

IUPAC1-but-2-ynylsulfanyl-N,N-dimethylethenamine
SMILESC=C(SCC#CC)N(C)C
InChIInChI=1S/C8H13NS/c1-5-6-7-10-8(2)9(3)4/h2,7H2,1,3-4H3
InChIKeyDLQPJXQCQBERJC-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.78
Rot. Bonds3

About 1-but-2-ynylsulfanyl-N,N-dimethylethenamine

1-but-2-ynylsulfanyl-N,N-dimethylethenamine (PubChem CID 126607413) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 1-but-2-ynylsulfanyl-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-but-2-ynylsulfanyl-N,N-dimethylethenamine
PubChem CID126607413
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name1-but-2-ynylsulfanyl-N,N-dimethylethenamine
SMILESC=C(SCC#CC)N(C)C
InChIInChI=1S/C8H13NS/c1-5-6-7-10-8(2)9(3)4/h2,7H2,1,3-4H3
InChIKeyDLQPJXQCQBERJC-UHFFFAOYSA-N
XLogP1.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynylsulfanyl-N,N-dimethylethenamine?
The IUPAC name of 1-but-2-ynylsulfanyl-N,N-dimethylethenamine (CID 126607413) is 1-but-2-ynylsulfanyl-N,N-dimethylethenamine.
What is the SMILES notation for 1-but-2-ynylsulfanyl-N,N-dimethylethenamine?
The canonical SMILES for 1-but-2-ynylsulfanyl-N,N-dimethylethenamine is C=C(SCC#CC)N(C)C.
What is the InChIKey of 1-but-2-ynylsulfanyl-N,N-dimethylethenamine?
The InChIKey is DLQPJXQCQBERJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-6-7-10-8(2)9(3)4/h2,7H2,1,3-4H3.
What are the key properties of 1-but-2-ynylsulfanyl-N,N-dimethylethenamine?
1-but-2-ynylsulfanyl-N,N-dimethylethenamine has a molecular weight of 155.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynylsulfanyl-N,N-dimethylethenamine is sourced from PubChem (CID 126607413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).