1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine

C8H17NS — CID 146392762

IUPAC1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine
SMILESC=C(CC)SC(C)N(C)C
InChIInChI=1S/C8H17NS/c1-6-7(2)10-8(3)9(4)5/h8H,2,6H2,1,3-5H3
InChIKeyYDMKNJYVXGRGAV-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.55
Rot. Bonds4

About 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine

1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine (PubChem CID 146392762) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine
PubChem CID146392762
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine
SMILESC=C(CC)SC(C)N(C)C
InChIInChI=1S/C8H17NS/c1-6-7(2)10-8(3)9(4)5/h8H,2,6H2,1,3-5H3
InChIKeyYDMKNJYVXGRGAV-UHFFFAOYSA-N
XLogP2.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine?
The IUPAC name of 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine (CID 146392762) is 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine is C=C(CC)SC(C)N(C)C.
What is the InChIKey of 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine?
The InChIKey is YDMKNJYVXGRGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-6-7(2)10-8(3)9(4)5/h8H,2,6H2,1,3-5H3.
What are the key properties of 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine?
1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine has a molecular weight of 159.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-ylsulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 146392762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).