1-[3-(3-methylbutylsulfinyl)propyl]piperidine

C13H27NOS — CID 18965278

IUPAC1-[3-(3-methylbutylsulfinyl)propyl]piperidine
SMILESCC(C)CCS(=O)CCCN1CCCCC1
InChIInChI=1S/C13H27NOS/c1-13(2)7-12-16(15)11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3
InChIKeyMWCBXRNEKZWMIG-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds7

About 1-[3-(3-methylbutylsulfinyl)propyl]piperidine

1-[3-(3-methylbutylsulfinyl)propyl]piperidine (PubChem CID 18965278) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 1-[3-(3-methylbutylsulfinyl)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(3-methylbutylsulfinyl)propyl]piperidine
PubChem CID18965278
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name1-[3-(3-methylbutylsulfinyl)propyl]piperidine
SMILESCC(C)CCS(=O)CCCN1CCCCC1
InChIInChI=1S/C13H27NOS/c1-13(2)7-12-16(15)11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3
InChIKeyMWCBXRNEKZWMIG-UHFFFAOYSA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Methyl-1-methylsulfonylbutan-2-yl)piperidine
CID 134992857
4-(2-Methylpentyl)thiomorpholine
CID 134994483
4-(Cyclobutylmethyl)-2,3-dimethyl-1,4-thiazinane 1,1-dioxide
CID 71869605
4-Methyl-4-(3-methylbutyl)-1,4-thiazinan-4-ium 1-oxide iodide
CID 126476109
1-[1-(3-Methylbutylsulfonyl)pentan-2-yl]piperidine
CID 9860773
4-Butyl-1lambda~4~,4-thiazinan-1-one
CID 12751703
1-[2-(2-Methylpropylsulfanyl)ethyl]piperidine
CID 13668932
2-(1-Piperidyl)ethyl ethyl sulfoxide
CID 15232581
5-(1-Piperidyl)pentyl isopentyl sulfoxide
CID 18965251
5-(1-Piperidyl)pentyl isopentyl sulfone
CID 18965255
1-[5-(3-Methylbutylsulfanyl)pentyl]piperidine
CID 18965262
1-[3-(3-Methylbutylsulfanyl)propyl]piperidine
CID 18965269

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbutylsulfinyl)propyl]piperidine?
The IUPAC name of 1-[3-(3-methylbutylsulfinyl)propyl]piperidine (CID 18965278) is 1-[3-(3-methylbutylsulfinyl)propyl]piperidine.
What is the SMILES notation for 1-[3-(3-methylbutylsulfinyl)propyl]piperidine?
The canonical SMILES for 1-[3-(3-methylbutylsulfinyl)propyl]piperidine is CC(C)CCS(=O)CCCN1CCCCC1.
What is the InChIKey of 1-[3-(3-methylbutylsulfinyl)propyl]piperidine?
The InChIKey is MWCBXRNEKZWMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-13(2)7-12-16(15)11-6-10-14-8-4-3-5-9-14/h13H,3-12H2,1-2H3.
What are the key properties of 1-[3-(3-methylbutylsulfinyl)propyl]piperidine?
1-[3-(3-methylbutylsulfinyl)propyl]piperidine has a molecular weight of 245.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylbutylsulfinyl)propyl]piperidine is sourced from PubChem (CID 18965278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).