(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol

C9H16O3S — CID 126599171

IUPAC(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1O[C@@H](C)C[C@@H]1OS
InChIInChI=1S/C9H16O3S/c1-3-4-7(10)9-8(12-13)5-6(2)11-9/h3,6-10,13H,1,4-5H2,2H3/t6-,7-,8-,9+/m0/s1
InChIKeySPSPKHJDFBVJSG-XSPKLOCKSA-N
MW204.29 g/mol
LogP1.33
Rot. Bonds4

About (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol

(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol (PubChem CID 126599171) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol
PubChem CID126599171
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1O[C@@H](C)C[C@@H]1OS
InChIInChI=1S/C9H16O3S/c1-3-4-7(10)9-8(12-13)5-6(2)11-9/h3,6-10,13H,1,4-5H2,2H3/t6-,7-,8-,9+/m0/s1
InChIKeySPSPKHJDFBVJSG-XSPKLOCKSA-N
XLogP1.33
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol?
The IUPAC name of (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol (CID 126599171) is (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol?
The canonical SMILES for (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol is C=CC[C@H](O)[C@H]1O[C@@H](C)C[C@@H]1OS.
What is the InChIKey of (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol?
The InChIKey is SPSPKHJDFBVJSG-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-4-7(10)9-8(12-13)5-6(2)11-9/h3,6-10,13H,1,4-5H2,2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol?
(1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol has a molecular weight of 204.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3S,5S)-5-methyl-3-sulfanyloxyoxolan-2-yl]but-3-en-1-ol is sourced from PubChem (CID 126599171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).