N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine

C10H19NS — CID 139357838

IUPACN-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine
SMILESC=CCCN(C)CCC(=C)SC
InChIInChI=1S/C10H19NS/c1-5-6-8-11(3)9-7-10(2)12-4/h5H,1-2,6-9H2,3-4H3
InChIKeyOBGKBDIQWRJNNJ-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.76
Rot. Bonds7

About N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine

N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine (PubChem CID 139357838) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine.

Molecular Properties

Compound NameN-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine
PubChem CID139357838
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC NameN-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine
SMILESC=CCCN(C)CCC(=C)SC
InChIInChI=1S/C10H19NS/c1-5-6-8-11(3)9-7-10(2)12-4/h5H,1-2,6-9H2,3-4H3
InChIKeyOBGKBDIQWRJNNJ-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?
The IUPAC name of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine (CID 139357838) is N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine.
What is the SMILES notation for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?
The canonical SMILES for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine is C=CCCN(C)CCC(=C)SC.
What is the InChIKey of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?
The InChIKey is OBGKBDIQWRJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-6-8-11(3)9-7-10(2)12-4/h5H,1-2,6-9H2,3-4H3.
What are the key properties of N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine?
N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-N-methyl-3-methylsulfanylbut-3-en-1-amine is sourced from PubChem (CID 139357838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).