1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

C13H27NO3S2 — CID 79609309

IUPAC1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCC(C)CSCC(O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO3S2/c1-11(2)9-18-10-13(15)7-12-5-4-6-14(8-12)19(3,16)17/h11-13,15H,4-10H2,1-3H3
InChIKeyQBRYFPGHGHVIPR-UHFFFAOYSA-N
MW309.50 g/mol
LogP1.80
Rot. Bonds7

About 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (PubChem CID 79609309) has the molecular formula C13H27NO3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
PubChem CID79609309
Molecular FormulaC13H27NO3S2
Molecular Weight309.50 g/mol
Exact Mass309.14
IUPAC Name1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCC(C)CSCC(O)CC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO3S2/c1-11(2)9-18-10-13(15)7-12-5-4-6-14(8-12)19(3,16)17/h11-13,15H,4-10H2,1-3H3
InChIKeyQBRYFPGHGHVIPR-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
CID 79609797
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
1-(1-methylsulfonylpiperidin-3-yl)decan-2-ol
CID 115820309
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122
1-(1-methylsulfonylpiperidin-3-yl)-3-pyridin-4-ylpropan-2-ol
CID 79610988
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-ol
CID 116752854
1-(2-methoxyethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
CID 79622499
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
CID 115820314
N-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 79610034

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The IUPAC name of 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (CID 79609309) is 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.
What is the SMILES notation for 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The canonical SMILES for 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is CC(C)CSCC(O)CC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The InChIKey is QBRYFPGHGHVIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S2/c1-11(2)9-18-10-13(15)7-12-5-4-6-14(8-12)19(3,16)17/h11-13,15H,4-10H2,1-3H3.
What are the key properties of 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol has a molecular weight of 309.50 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropylsulfanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is sourced from PubChem (CID 79609309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).