3-propan-2-yl-1-sulfanylpiperidine

C8H17NS — CID 126691243

IUPAC3-propan-2-yl-1-sulfanylpiperidine
SMILESCC(C)C1CCCN(S)C1
InChIInChI=1S/C8H17NS/c1-7(2)8-4-3-5-9(10)6-8/h7-8,10H,3-6H2,1-2H3
InChIKeyBLPSEAFCSURHRW-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.20
Rot. Bonds1

About 3-propan-2-yl-1-sulfanylpiperidine

3-propan-2-yl-1-sulfanylpiperidine (PubChem CID 126691243) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-propan-2-yl-1-sulfanylpiperidine.

Molecular Properties

Compound Name3-propan-2-yl-1-sulfanylpiperidine
PubChem CID126691243
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-propan-2-yl-1-sulfanylpiperidine
SMILESCC(C)C1CCCN(S)C1
InChIInChI=1S/C8H17NS/c1-7(2)8-4-3-5-9(10)6-8/h7-8,10H,3-6H2,1-2H3
InChIKeyBLPSEAFCSURHRW-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-sulfanylpiperidine?
The IUPAC name of 3-propan-2-yl-1-sulfanylpiperidine (CID 126691243) is 3-propan-2-yl-1-sulfanylpiperidine.
What is the SMILES notation for 3-propan-2-yl-1-sulfanylpiperidine?
The canonical SMILES for 3-propan-2-yl-1-sulfanylpiperidine is CC(C)C1CCCN(S)C1.
What is the InChIKey of 3-propan-2-yl-1-sulfanylpiperidine?
The InChIKey is BLPSEAFCSURHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)8-4-3-5-9(10)6-8/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-sulfanylpiperidine?
3-propan-2-yl-1-sulfanylpiperidine has a molecular weight of 159.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-sulfanylpiperidine is sourced from PubChem (CID 126691243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).