2-butylsulfanyl-N,N-dimethylethynamine

C8H15NS — CID 134987721

IUPAC2-butylsulfanyl-N,N-dimethylethynamine
SMILESCCCCSC#CN(C)C
InChIInChI=1S/C8H15NS/c1-4-5-7-10-8-6-9(2)3/h4-5,7H2,1-3H3
InChIKeyWLOAHRFZYCWRED-UHFFFAOYSA-N
MW157.28 g/mol
LogP2.00
Rot. Bonds3

About 2-butylsulfanyl-N,N-dimethylethynamine

2-butylsulfanyl-N,N-dimethylethynamine (PubChem CID 134987721) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2-butylsulfanyl-N,N-dimethylethynamine.

Molecular Properties

Compound Name2-butylsulfanyl-N,N-dimethylethynamine
PubChem CID134987721
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2-butylsulfanyl-N,N-dimethylethynamine
SMILESCCCCSC#CN(C)C
InChIInChI=1S/C8H15NS/c1-4-5-7-10-8-6-9(2)3/h4-5,7H2,1-3H3
InChIKeyWLOAHRFZYCWRED-UHFFFAOYSA-N
XLogP2.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N,N-dimethylethynamine?
The IUPAC name of 2-butylsulfanyl-N,N-dimethylethynamine (CID 134987721) is 2-butylsulfanyl-N,N-dimethylethynamine.
What is the SMILES notation for 2-butylsulfanyl-N,N-dimethylethynamine?
The canonical SMILES for 2-butylsulfanyl-N,N-dimethylethynamine is CCCCSC#CN(C)C.
What is the InChIKey of 2-butylsulfanyl-N,N-dimethylethynamine?
The InChIKey is WLOAHRFZYCWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-5-7-10-8-6-9(2)3/h4-5,7H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N,N-dimethylethynamine?
2-butylsulfanyl-N,N-dimethylethynamine has a molecular weight of 157.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N,N-dimethylethynamine is sourced from PubChem (CID 134987721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).