1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine

C10H21NS — CID 123743121

IUPAC1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine
SMILESC=C(N(C)C)S1(CCCC)CC1
InChIInChI=1S/C10H21NS/c1-5-6-7-12(8-9-12)10(2)11(3)4/h2,5-9H2,1,3-4H3
InChIKeyJKRRRDKKFFJXAM-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.64
Rot. Bonds5

About 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine

1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine (PubChem CID 123743121) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine.

Molecular Properties

Compound Name1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine
PubChem CID123743121
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine
SMILESC=C(N(C)C)S1(CCCC)CC1
InChIInChI=1S/C10H21NS/c1-5-6-7-12(8-9-12)10(2)11(3)4/h2,5-9H2,1,3-4H3
InChIKeyJKRRRDKKFFJXAM-UHFFFAOYSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-N,N-dimethylethenamine
CID 44720585
1-(1-Hexylthiiran-1-yl)ethenyl-trimethylazanium
CID 123614473
1-(1-Butylthiiran-1-yl)ethenyl-trimethylazanium
CID 123806529
1-butylsulfanyl-N-ethyl-N-methylethenamine
CID 142050758
N-ethyl-N-methyl-1-propylsulfanylethenamine
CID 142050793
N,N-dimethyl-1-propylsulfanylethenamine
CID 142051117

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine?
The IUPAC name of 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine (CID 123743121) is 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine.
What is the SMILES notation for 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine?
The canonical SMILES for 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine is C=C(N(C)C)S1(CCCC)CC1.
What is the InChIKey of 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine?
The InChIKey is JKRRRDKKFFJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-5-6-7-12(8-9-12)10(2)11(3)4/h2,5-9H2,1,3-4H3.
What are the key properties of 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine?
1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine has a molecular weight of 187.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylthiiran-1-yl)-N,N-dimethylethenamine is sourced from PubChem (CID 123743121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).