3-methyl-1-(thian-2-yl)but-3-en-1-amine

C10H19NS — CID 80627238

IUPAC3-methyl-1-(thian-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)C1CCCCS1
InChIInChI=1S/C10H19NS/c1-8(2)7-9(11)10-5-3-4-6-12-10/h9-10H,1,3-7,11H2,2H3
InChIKeyHZWSWUAEHFPYKM-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.57
Rot. Bonds3

About 3-methyl-1-(thian-2-yl)but-3-en-1-amine

3-methyl-1-(thian-2-yl)but-3-en-1-amine (PubChem CID 80627238) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 3-methyl-1-(thian-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(thian-2-yl)but-3-en-1-amine
PubChem CID80627238
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name3-methyl-1-(thian-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(N)C1CCCCS1
InChIInChI=1S/C10H19NS/c1-8(2)7-9(11)10-5-3-4-6-12-10/h9-10H,1,3-7,11H2,2H3
InChIKeyHZWSWUAEHFPYKM-UHFFFAOYSA-N
XLogP2.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 3-methyl-1-(thian-2-yl)but-3-en-1-amine?
The IUPAC name of 3-methyl-1-(thian-2-yl)but-3-en-1-amine (CID 80627238) is 3-methyl-1-(thian-2-yl)but-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-(thian-2-yl)but-3-en-1-amine?
The canonical SMILES for 3-methyl-1-(thian-2-yl)but-3-en-1-amine is C=C(C)CC(N)C1CCCCS1.
What is the InChIKey of 3-methyl-1-(thian-2-yl)but-3-en-1-amine?
The InChIKey is HZWSWUAEHFPYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)7-9(11)10-5-3-4-6-12-10/h9-10H,1,3-7,11H2,2H3.
What are the key properties of 3-methyl-1-(thian-2-yl)but-3-en-1-amine?
3-methyl-1-(thian-2-yl)but-3-en-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thian-2-yl)but-3-en-1-amine is sourced from PubChem (CID 80627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).