(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol

C5H8O3S — CID 141022061

IUPAC(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol
SMILESCC1=C(CO)OC(S)O1
InChIInChI=1S/C5H8O3S/c1-3-4(2-6)8-5(9)7-3/h5-6,9H,2H2,1H3
InChIKeyPNXJNDWKJOKLKO-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.47
Rot. Bonds1

About (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol

(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol (PubChem CID 141022061) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol.

Molecular Properties

Compound Name(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol
PubChem CID141022061
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Name(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol
SMILESCC1=C(CO)OC(S)O1
InChIInChI=1S/C5H8O3S/c1-3-4(2-6)8-5(9)7-3/h5-6,9H,2H2,1H3
InChIKeyPNXJNDWKJOKLKO-UHFFFAOYSA-N
XLogP0.47
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol?
The IUPAC name of (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol (CID 141022061) is (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol.
What is the SMILES notation for (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol?
The canonical SMILES for (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol is CC1=C(CO)OC(S)O1.
What is the InChIKey of (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol?
The InChIKey is PNXJNDWKJOKLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3-4(2-6)8-5(9)7-3/h5-6,9H,2H2,1H3.
What are the key properties of (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol?
(5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol has a molecular weight of 148.18 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-sulfanyl-1,3-dioxol-4-yl)methanol is sourced from PubChem (CID 141022061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).