3,3-dimethylthiepan-4-amine

C8H17NS — CID 142226260

IUPAC3,3-dimethylthiepan-4-amine
SMILESCC1(C)CSCCCC1N
InChIInChI=1S/C8H17NS/c1-8(2)6-10-5-3-4-7(8)9/h7H,3-6,9H2,1-2H3
InChIKeyGWBWLXBTBJXLTK-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.87
Rot. Bonds

About 3,3-dimethylthiepan-4-amine

3,3-dimethylthiepan-4-amine (PubChem CID 142226260) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3,3-dimethylthiepan-4-amine.

Molecular Properties

Compound Name3,3-dimethylthiepan-4-amine
PubChem CID142226260
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3,3-dimethylthiepan-4-amine
SMILESCC1(C)CSCCCC1N
InChIInChI=1S/C8H17NS/c1-8(2)6-10-5-3-4-7(8)9/h7H,3-6,9H2,1-2H3
InChIKeyGWBWLXBTBJXLTK-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3,3,4-trimethylthiane
CID 144627072
5-thiaspiro[2.5]octan-2-amine
CID 55135236
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CID 20547249
trans-(1S,3S)-2,2-dimethylcyclopentane-1,3-diamine
CID 99867045
trans-(1S,3S)-2,2,3-trimethylcyclohexan-1-amine
CID 96559139
5-thiaspiro[2.5]octan-8-amine
CID 82417837
(1R)-2,2-dimethylcyclobutan-1-amine
CID 99645727
3-tert-butyl-3-methylthiane
CID 123315525
3-(aminomethyl)-N-cyclohexyl-N-methylthian-3-amine
CID 62871304
trans-(1S,2R)-2-amino-1-methylcyclohexan-1-ol
CID 10964528
(4-amino-3,3-dimethylpiperidin-1-yl)-(thian-4-yl)methanone
CID 120819844
3,4,5,5a,6,7,8,8a-octahydro-1H-cyclopenta[c]thiepine
CID 118209764

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylthiepan-4-amine?
The IUPAC name of 3,3-dimethylthiepan-4-amine (CID 142226260) is 3,3-dimethylthiepan-4-amine.
What is the SMILES notation for 3,3-dimethylthiepan-4-amine?
The canonical SMILES for 3,3-dimethylthiepan-4-amine is CC1(C)CSCCCC1N.
What is the InChIKey of 3,3-dimethylthiepan-4-amine?
The InChIKey is GWBWLXBTBJXLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-8(2)6-10-5-3-4-7(8)9/h7H,3-6,9H2,1-2H3.
What are the key properties of 3,3-dimethylthiepan-4-amine?
3,3-dimethylthiepan-4-amine has a molecular weight of 159.30 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylthiepan-4-amine is sourced from PubChem (CID 142226260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).