(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol

C7H12O4S — CID 10261988

IUPAC(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2S[C@@H]12
InChIInChI=1S/C7H12O4S/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKeyAQDGPWMNOLOSQX-XQCVOTFFSA-N
MW192.24 g/mol
LogP-1.82
Rot. Bonds1

About (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol

(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 10261988) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol
PubChem CID10261988
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2S[C@@H]12
InChIInChI=1S/C7H12O4S/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
InChIKeyAQDGPWMNOLOSQX-XQCVOTFFSA-N
XLogP-1.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol?
The IUPAC name of (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol (CID 10261988) is (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol.
What is the SMILES notation for (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol?
The canonical SMILES for (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2S[C@@H]12.
What is the InChIKey of (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol?
The InChIKey is AQDGPWMNOLOSQX-XQCVOTFFSA-N. The full InChI is InChI=1S/C7H12O4S/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol?
(1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 192.24 g/mol, XLogP of -1.82, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5R,6S)-5-(hydroxymethyl)-7-thiabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 10261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).