3-methylidene-1-(thian-2-yl)pentan-1-amine

C11H21NS — CID 80627244

IUPAC3-methylidene-1-(thian-2-yl)pentan-1-amine
SMILESC=C(CC)CC(N)C1CCCCS1
InChIInChI=1S/C11H21NS/c1-3-9(2)8-10(12)11-6-4-5-7-13-11/h10-11H,2-8,12H2,1H3
InChIKeySUVTZKMACZFZCK-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.96
Rot. Bonds4

About 3-methylidene-1-(thian-2-yl)pentan-1-amine

3-methylidene-1-(thian-2-yl)pentan-1-amine (PubChem CID 80627244) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-methylidene-1-(thian-2-yl)pentan-1-amine.

Molecular Properties

Compound Name3-methylidene-1-(thian-2-yl)pentan-1-amine
PubChem CID80627244
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-methylidene-1-(thian-2-yl)pentan-1-amine
SMILESC=C(CC)CC(N)C1CCCCS1
InChIInChI=1S/C11H21NS/c1-3-9(2)8-10(12)11-6-4-5-7-13-11/h10-11H,2-8,12H2,1H3
InChIKeySUVTZKMACZFZCK-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.96
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-methylidene-1-(thian-2-yl)pentan-1-amine?
The IUPAC name of 3-methylidene-1-(thian-2-yl)pentan-1-amine (CID 80627244) is 3-methylidene-1-(thian-2-yl)pentan-1-amine.
What is the SMILES notation for 3-methylidene-1-(thian-2-yl)pentan-1-amine?
The canonical SMILES for 3-methylidene-1-(thian-2-yl)pentan-1-amine is C=C(CC)CC(N)C1CCCCS1.
What is the InChIKey of 3-methylidene-1-(thian-2-yl)pentan-1-amine?
The InChIKey is SUVTZKMACZFZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-9(2)8-10(12)11-6-4-5-7-13-11/h10-11H,2-8,12H2,1H3.
What are the key properties of 3-methylidene-1-(thian-2-yl)pentan-1-amine?
3-methylidene-1-(thian-2-yl)pentan-1-amine has a molecular weight of 199.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(thian-2-yl)pentan-1-amine is sourced from PubChem (CID 80627244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).