(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride

C9H19ClN2O2S — CID 131182973

IUPAC(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride
SMILESCC1CN([C@@H]2CNC[C@H]2O)CCS1=O.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-7-6-11(2-3-14(7)13)8-4-10-5-9(8)12;/h7-10,12H,2-6H2,1H3;1H/t7?,8-,9-,14?;/m1./s1
InChIKeyJVDGPPBFKDYYGH-UGTBIWRSSA-N
MW254.78 g/mol
LogP-0.81
Rot. Bonds1

About (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride

(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride (PubChem CID 131182973) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride
PubChem CID131182973
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride
SMILESCC1CN([C@@H]2CNC[C@H]2O)CCS1=O.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-7-6-11(2-3-14(7)13)8-4-10-5-9(8)12;/h7-10,12H,2-6H2,1H3;1H/t7?,8-,9-,14?;/m1./s1
InChIKeyJVDGPPBFKDYYGH-UGTBIWRSSA-N
XLogP-0.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride (CID 131182973) is (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride is CC1CN([C@@H]2CNC[C@H]2O)CCS1=O.Cl.
What is the InChIKey of (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is JVDGPPBFKDYYGH-UGTBIWRSSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-7-6-11(2-3-14(7)13)8-4-10-5-9(8)12;/h7-10,12H,2-6H2,1H3;1H/t7?,8-,9-,14?;/m1./s1.
What are the key properties of (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride?
(3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of -0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-methyl-1-oxo-1,4-thiazinan-4-yl)pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 131182973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).