1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine

C13H27NS — CID 167480358

IUPAC1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine
SMILESCC(C)CCN1CCC(SC(C)C)CC1
InChIInChI=1S/C13H27NS/c1-11(2)5-8-14-9-6-13(7-10-14)15-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyIWHUVBOUIHKAHV-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine

1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine (PubChem CID 167480358) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine
PubChem CID167480358
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine
SMILESCC(C)CCN1CCC(SC(C)C)CC1
InChIInChI=1S/C13H27NS/c1-11(2)5-8-14-9-6-13(7-10-14)15-12(3)4/h11-13H,5-10H2,1-4H3
InChIKeyIWHUVBOUIHKAHV-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

formaldehyde;4-methyl-1-(3-methylbutyl)piperidine
CID 143870022
3-fluoro-1-(3-methylbutyl)pyrrolidine
CID 67990286
1-(3-methylbutyl)-N-propan-2-ylpiperidin-4-amine
CID 164928841
ethane;4-methoxy-1-(3-methylbutyl)piperidine
CID 155574416
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
3-iodo-1-(3-methylbutyl)pyrrolidine
CID 126716401
N-ethyl-N-methyl-1-(3-methylbutyl)piperidin-4-amine
CID 155404879
methane;1-(3-methylbutyl)pyrrolidine
CID 143832561
1-(3-methylbutyl)-3-methylsulfanylazetidine
CID 59761969
N'-hydroxy-1-(3-methylbutyl)piperidine-4-carboximidamide
CID 77038741
1-[2-[1-(3-methylbutyl)piperidin-4-yl]ethyl]-4-(2-methylpropyl)piperazine
CID 167538514
imino-methyl-[1-(3-methylbutyl)piperidin-4-yl]-oxo-λ6-sulfane
CID 167284354

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine?
The IUPAC name of 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine (CID 167480358) is 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine.
What is the SMILES notation for 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine?
The canonical SMILES for 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine is CC(C)CCN1CCC(SC(C)C)CC1.
What is the InChIKey of 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine?
The InChIKey is IWHUVBOUIHKAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-11(2)5-8-14-9-6-13(7-10-14)15-12(3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine?
1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine has a molecular weight of 229.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-4-propan-2-ylsulfanylpiperidine is sourced from PubChem (CID 167480358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).