(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol

C10H16N2O2S2 — CID 58328435

IUPAC(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol
SMILESCc1ncc(SCCN2C[C@@H](O)[C@@H](O)C2)s1
InChIInChI=1S/C10H16N2O2S2/c1-7-11-4-10(16-7)15-3-2-12-5-8(13)9(14)6-12/h4,8-9,13-14H,2-3,5-6H2,1H3/t8-,9+
InChIKeyPNZBMQDRYLBOJU-DTORHVGOSA-N
MW260.38 g/mol
LogP0.58
Rot. Bonds4

About (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol

(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol (PubChem CID 58328435) has the molecular formula C10H16N2O2S2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol
PubChem CID58328435
Molecular FormulaC10H16N2O2S2
Molecular Weight260.38 g/mol
Exact Mass260.07
IUPAC Name(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol
SMILESCc1ncc(SCCN2C[C@@H](O)[C@@H](O)C2)s1
InChIInChI=1S/C10H16N2O2S2/c1-7-11-4-10(16-7)15-3-2-12-5-8(13)9(14)6-12/h4,8-9,13-14H,2-3,5-6H2,1H3/t8-,9+
InChIKeyPNZBMQDRYLBOJU-DTORHVGOSA-N
XLogP0.58
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol (CID 58328435) is (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol is Cc1ncc(SCCN2C[C@@H](O)[C@@H](O)C2)s1.
What is the InChIKey of (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol?
The InChIKey is PNZBMQDRYLBOJU-DTORHVGOSA-N. The full InChI is InChI=1S/C10H16N2O2S2/c1-7-11-4-10(16-7)15-3-2-12-5-8(13)9(14)6-12/h4,8-9,13-14H,2-3,5-6H2,1H3/t8-,9+.
What are the key properties of (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol?
(3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol has a molecular weight of 260.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 58328435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).