1-methylsulfanyl-4-propan-2-ylpiperidine

C9H19NS — CID 87199503

IUPAC1-methylsulfanyl-4-propan-2-ylpiperidine
SMILESCSN1CCC(C(C)C)CC1
InChIInChI=1S/C9H19NS/c1-8(2)9-4-6-10(11-3)7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyURIBHUUISVBNHF-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.63
Rot. Bonds2

About 1-methylsulfanyl-4-propan-2-ylpiperidine

1-methylsulfanyl-4-propan-2-ylpiperidine (PubChem CID 87199503) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-methylsulfanyl-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-methylsulfanyl-4-propan-2-ylpiperidine
PubChem CID87199503
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name1-methylsulfanyl-4-propan-2-ylpiperidine
SMILESCSN1CCC(C(C)C)CC1
InChIInChI=1S/C9H19NS/c1-8(2)9-4-6-10(11-3)7-5-9/h8-9H,4-7H2,1-3H3
InChIKeyURIBHUUISVBNHF-UHFFFAOYSA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-propan-2-ylpiperidine?
The IUPAC name of 1-methylsulfanyl-4-propan-2-ylpiperidine (CID 87199503) is 1-methylsulfanyl-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-methylsulfanyl-4-propan-2-ylpiperidine?
The canonical SMILES for 1-methylsulfanyl-4-propan-2-ylpiperidine is CSN1CCC(C(C)C)CC1.
What is the InChIKey of 1-methylsulfanyl-4-propan-2-ylpiperidine?
The InChIKey is URIBHUUISVBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-8(2)9-4-6-10(11-3)7-5-9/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-methylsulfanyl-4-propan-2-ylpiperidine?
1-methylsulfanyl-4-propan-2-ylpiperidine has a molecular weight of 173.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-propan-2-ylpiperidine is sourced from PubChem (CID 87199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).