2-(5,5-dimethylthian-3-ylidene)ethanamine

C9H17NS — CID 79946853

IUPAC2-(5,5-dimethylthian-3-ylidene)ethanamine
SMILESCC1(C)CSCC(=CCN)C1
InChIInChI=1S/C9H17NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,4-7,10H2,1-2H3
InChIKeyMSCPQMDZFFDRIG-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.03
Rot. Bonds1

About 2-(5,5-dimethylthian-3-ylidene)ethanamine

2-(5,5-dimethylthian-3-ylidene)ethanamine (PubChem CID 79946853) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-(5,5-dimethylthian-3-ylidene)ethanamine.

Molecular Properties

Compound Name2-(5,5-dimethylthian-3-ylidene)ethanamine
PubChem CID79946853
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-(5,5-dimethylthian-3-ylidene)ethanamine
SMILESCC1(C)CSCC(=CCN)C1
InChIInChI=1S/C9H17NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,4-7,10H2,1-2H3
InChIKeyMSCPQMDZFFDRIG-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.03
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 2-(5,5-dimethylthian-3-ylidene)ethanamine?
The IUPAC name of 2-(5,5-dimethylthian-3-ylidene)ethanamine (CID 79946853) is 2-(5,5-dimethylthian-3-ylidene)ethanamine.
What is the SMILES notation for 2-(5,5-dimethylthian-3-ylidene)ethanamine?
The canonical SMILES for 2-(5,5-dimethylthian-3-ylidene)ethanamine is CC1(C)CSCC(=CCN)C1.
What is the InChIKey of 2-(5,5-dimethylthian-3-ylidene)ethanamine?
The InChIKey is MSCPQMDZFFDRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(2)5-8(3-4-10)6-11-7-9/h3H,4-7,10H2,1-2H3.
What are the key properties of 2-(5,5-dimethylthian-3-ylidene)ethanamine?
2-(5,5-dimethylthian-3-ylidene)ethanamine has a molecular weight of 171.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylthian-3-ylidene)ethanamine is sourced from PubChem (CID 79946853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).