2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol

C7H14O4S — CID 59680726

IUPAC2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCC1OC(CS)C(O)C(O)C1O
InChIInChI=1S/C7H14O4S/c1-3-5(8)7(10)6(9)4(2-12)11-3/h3-10,12H,2H2,1H3
InChIKeyQATBVZWOPFPRBX-UHFFFAOYSA-N
MW194.25 g/mol
LogP-1.21
Rot. Bonds1

About 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol

2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol (PubChem CID 59680726) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
PubChem CID59680726
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol
SMILESCC1OC(CS)C(O)C(O)C1O
InChIInChI=1S/C7H14O4S/c1-3-5(8)7(10)6(9)4(2-12)11-3/h3-10,12H,2H2,1H3
InChIKeyQATBVZWOPFPRBX-UHFFFAOYSA-N
XLogP-1.21
TPSA69.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol (CID 59680726) is 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol is CC1OC(CS)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol?
The InChIKey is QATBVZWOPFPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-3-5(8)7(10)6(9)4(2-12)11-3/h3-10,12H,2H2,1H3.
What are the key properties of 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol?
2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol has a molecular weight of 194.25 g/mol, XLogP of -1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(sulfanylmethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59680726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).