2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine

C9H17NS — CID 105434985

IUPAC2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)C1=CCSCC1
InChIInChI=1S/C9H17NS/c1-9(2,7-10)8-3-5-11-6-4-8/h3H,4-7,10H2,1-2H3
InChIKeyFUXZMEHZXIDBKJ-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.03
Rot. Bonds2

About 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine

2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine (PubChem CID 105434985) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
PubChem CID105434985
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
SMILESCC(C)(CN)C1=CCSCC1
InChIInChI=1S/C9H17NS/c1-9(2,7-10)8-3-5-11-6-4-8/h3H,4-7,10H2,1-2H3
InChIKeyFUXZMEHZXIDBKJ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,6-dihydro-2H-thiopyran-4-yl)-2-fluoropropan-1-amine
CID 105436284
2-(5,5-Dimethylthian-3-ylidene)ethanamine
CID 79946853
3-(5,5-Dimethylthian-3-ylidene)propan-1-amine
CID 79946854
3-(4,4-Dimethylthian-3-ylidene)propan-1-amine
CID 79956087
2-(3,6-dihydro-2H-thiopyran-4-yl)propan-1-amine
CID 105430851
2-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine
CID 105455803
(3Z)-3-(5,5-dimethylthian-3-ylidene)propan-1-amine
CID 133665854

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The IUPAC name of 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine (CID 105434985) is 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine is CC(C)(CN)C1=CCSCC1.
What is the InChIKey of 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
The InChIKey is FUXZMEHZXIDBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-9(2,7-10)8-3-5-11-6-4-8/h3H,4-7,10H2,1-2H3.
What are the key properties of 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine?
2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-thiopyran-4-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 105434985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).