4-(propan-2-ylsulfanylmethyl)azepane

C10H21NS — CID 115070841

IUPAC4-(propan-2-ylsulfanylmethyl)azepane
SMILESCC(C)SCC1CCCNCC1
InChIInChI=1S/C10H21NS/c1-9(2)12-8-10-4-3-6-11-7-5-10/h9-11H,3-8H2,1-2H3
InChIKeySKUDUAPITIMGOP-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.52
Rot. Bonds3

About 4-(propan-2-ylsulfanylmethyl)azepane

4-(propan-2-ylsulfanylmethyl)azepane (PubChem CID 115070841) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is 4-(propan-2-ylsulfanylmethyl)azepane.

Molecular Properties

Compound Name4-(propan-2-ylsulfanylmethyl)azepane
PubChem CID115070841
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC Name4-(propan-2-ylsulfanylmethyl)azepane
SMILESCC(C)SCC1CCCNCC1
InChIInChI=1S/C10H21NS/c1-9(2)12-8-10-4-3-6-11-7-5-10/h9-11H,3-8H2,1-2H3
InChIKeySKUDUAPITIMGOP-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(piperidin-4-ylmethylsulfanyl)butan-2-ol
CID 107771583
N-methyl-N-(piperidin-3-ylmethyl)-2-propan-2-ylsulfanylethanamine
CID 122555830
4-(propan-2-ylsulfanylmethyl)oxane
CID 130725735
4-(2,2-difluoro-4-methylpentyl)azepane
CID 105474641
4-(phenylsulfanylmethyl)azepane
CID 105478503
4-(methylsulfonylmethyl)azepane
CID 170910432
2-[(4R)-azepan-4-yl]ethanol
CID 98601299
4-[(1-methylcyclopentyl)methyl]azepane
CID 130578718
3-(methylsulfanylmethyl)piperidine
CID 22276228
4-prop-2-ynylazepane
CID 83261379
4-(1-cyclopentylpropan-2-yl)piperidine
CID 131198877
N-(azepan-4-ylmethyl)-2,2-difluoro-N-methylethanamine
CID 84674392

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfanylmethyl)azepane?
The IUPAC name of 4-(propan-2-ylsulfanylmethyl)azepane (CID 115070841) is 4-(propan-2-ylsulfanylmethyl)azepane.
What is the SMILES notation for 4-(propan-2-ylsulfanylmethyl)azepane?
The canonical SMILES for 4-(propan-2-ylsulfanylmethyl)azepane is CC(C)SCC1CCCNCC1.
What is the InChIKey of 4-(propan-2-ylsulfanylmethyl)azepane?
The InChIKey is SKUDUAPITIMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-9(2)12-8-10-4-3-6-11-7-5-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-(propan-2-ylsulfanylmethyl)azepane?
4-(propan-2-ylsulfanylmethyl)azepane has a molecular weight of 187.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfanylmethyl)azepane is sourced from PubChem (CID 115070841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).