3-methylidenethietan-2-amine

C4H7NS — CID 54276784

IUPAC3-methylidenethietan-2-amine
SMILESC=C1CSC1N
InChIInChI=1S/C4H7NS/c1-3-2-6-4(3)5/h4H,1-2,5H2
InChIKeyRNYJNFUXURBDRE-UHFFFAOYSA-N
MW101.17 g/mol
LogP0.57
Rot. Bonds

About 3-methylidenethietan-2-amine

3-methylidenethietan-2-amine (PubChem CID 54276784) has the molecular formula C4H7NS and a molecular weight of 101.17 g/mol. Its IUPAC name is 3-methylidenethietan-2-amine.

Molecular Properties

Compound Name3-methylidenethietan-2-amine
PubChem CID54276784
Molecular FormulaC4H7NS
Molecular Weight101.17 g/mol
Exact Mass101.03
IUPAC Name3-methylidenethietan-2-amine
SMILESC=C1CSC1N
InChIInChI=1S/C4H7NS/c1-3-2-6-4(3)5/h4H,1-2,5H2
InChIKeyRNYJNFUXURBDRE-UHFFFAOYSA-N
XLogP0.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 50.57
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-methylidenethietan-2-amine?
The IUPAC name of 3-methylidenethietan-2-amine (CID 54276784) is 3-methylidenethietan-2-amine.
What is the SMILES notation for 3-methylidenethietan-2-amine?
The canonical SMILES for 3-methylidenethietan-2-amine is C=C1CSC1N.
What is the InChIKey of 3-methylidenethietan-2-amine?
The InChIKey is RNYJNFUXURBDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS/c1-3-2-6-4(3)5/h4H,1-2,5H2.
What are the key properties of 3-methylidenethietan-2-amine?
3-methylidenethietan-2-amine has a molecular weight of 101.17 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenethietan-2-amine is sourced from PubChem (CID 54276784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).