2-methyl-1-(thian-2-yl)prop-2-en-1-amine

C9H17NS — CID 80626241

IUPAC2-methyl-1-(thian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1CCCCS1
InChIInChI=1S/C9H17NS/c1-7(2)9(10)8-5-3-4-6-11-8/h8-9H,1,3-6,10H2,2H3
InChIKeyKTSULLUCEFLFJR-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.18
Rot. Bonds2

About 2-methyl-1-(thian-2-yl)prop-2-en-1-amine

2-methyl-1-(thian-2-yl)prop-2-en-1-amine (PubChem CID 80626241) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-methyl-1-(thian-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-1-(thian-2-yl)prop-2-en-1-amine
PubChem CID80626241
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-methyl-1-(thian-2-yl)prop-2-en-1-amine
SMILESC=C(C)C(N)C1CCCCS1
InChIInChI=1S/C9H17NS/c1-7(2)9(10)8-5-3-4-6-11-8/h8-9H,1,3-6,10H2,2H3
InChIKeyKTSULLUCEFLFJR-UHFFFAOYSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.18
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-methyl-1-(thian-2-yl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-1-(thian-2-yl)prop-2-en-1-amine (CID 80626241) is 2-methyl-1-(thian-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-1-(thian-2-yl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-1-(thian-2-yl)prop-2-en-1-amine is C=C(C)C(N)C1CCCCS1.
What is the InChIKey of 2-methyl-1-(thian-2-yl)prop-2-en-1-amine?
The InChIKey is KTSULLUCEFLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)9(10)8-5-3-4-6-11-8/h8-9H,1,3-6,10H2,2H3.
What are the key properties of 2-methyl-1-(thian-2-yl)prop-2-en-1-amine?
2-methyl-1-(thian-2-yl)prop-2-en-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thian-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 80626241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).