4-propan-2-ylsulfanylpiperidine-1-carboxylic acid

C9H17NO2S — CID 66803066

IUPAC4-propan-2-ylsulfanylpiperidine-1-carboxylic acid
SMILESCC(C)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c1-7(2)13-8-3-5-10(6-4-8)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyBBLORBDPWSPHMQ-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.27
Rot. Bonds2

About 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid

4-propan-2-ylsulfanylpiperidine-1-carboxylic acid (PubChem CID 66803066) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-ylsulfanylpiperidine-1-carboxylic acid
PubChem CID66803066
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name4-propan-2-ylsulfanylpiperidine-1-carboxylic acid
SMILESCC(C)SC1CCN(C(=O)O)CC1
InChIInChI=1S/C9H17NO2S/c1-7(2)13-8-3-5-10(6-4-8)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKeyBBLORBDPWSPHMQ-UHFFFAOYSA-N
XLogP2.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid (CID 66803066) is 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid is CC(C)SC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid?
The InChIKey is BBLORBDPWSPHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)13-8-3-5-10(6-4-8)9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid?
4-propan-2-ylsulfanylpiperidine-1-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 66803066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).