(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol

C12H25NOS — CID 2055129

IUPAC(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCSC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3/t12-/m0/s1
InChIKeyQAOCTXCJXRZBKA-LBPRGKRZSA-N
MW231.40 g/mol
LogP2.37
Rot. Bonds7

About (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol

(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol (PubChem CID 2055129) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
PubChem CID2055129
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol
SMILESCCCCSC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3/t12-/m0/s1
InChIKeyQAOCTXCJXRZBKA-LBPRGKRZSA-N
XLogP2.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Butylthio)-3-piperidin-1-ylpropan-2-ol
CID 2858776
1-(Diethylamino)-3-(pentylsulfanyl)propan-2-ol--hydrogen chloride (1/1)
CID 3040150
2-Propanol, 1-(dibutylamino)-3-((1-methylethyl)thio)-, hydrochloride
CID 3040152
1-(2,2-Dimethylthiomorpholin-4-yl)butan-2-ol
CID 111930096
2-(2,2-Dimethylthiomorpholin-4-yl)ethan-1-ol
CID 115683583
1-(2,2-Dimethylthiomorpholin-4-yl)propan-2-ol
CID 116406132
1-(Butylsulfanyl)-3-(morpholin-4-YL)propan-2-OL
CID 2859120
N-(2-hydroxyethyl)-2,6-dimethylthio-morpholine
CID 64119799
N-(2-hydroxyethyl)-2,5-dimethyl thiomorpholine
CID 86005954
trans-4-Piperidinothiolan-3-ol
CID 129792297
cis-4-Piperidinothiolan-3-ol
CID 129792671
1-(Diethylamino)-3-pentylsulfanylpropan-2-ol
CID 3040151

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol (CID 2055129) is (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol is CCCCSC[C@@H](O)CN1CCCCC1.
What is the InChIKey of (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
The InChIKey is QAOCTXCJXRZBKA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25NOS/c1-2-3-9-15-11-12(14)10-13-7-5-4-6-8-13/h12,14H,2-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol?
(2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butylsulfanyl-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 2055129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).