(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide

C9H16O2S2 — CID 163021507

IUPAC(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
SMILESC=CC[C@H]1[C@H](C)[C@H](C)[C@H](SO)[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7+,8+,9-,13-/m1/s1
InChIKeyBWCBRBXZARMWOF-PFKOVSBFSA-N
MW220.36 g/mol
LogP2.50
Rot. Bonds3

About (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide

(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide (PubChem CID 163021507) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
PubChem CID163021507
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
SMILESC=CC[C@H]1[C@H](C)[C@H](C)[C@H](SO)[S@@]1=O
InChIInChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7+,8+,9-,13-/m1/s1
InChIKeyBWCBRBXZARMWOF-PFKOVSBFSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide with MolForge

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Related Compounds

(3S,4S)-1,4-dimethyl-3-prop-2-enylazetidin-2-one
CID 11286503
(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
CID 162918148
(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
CID 132526347
(3R,4S)-3-methyl-4-prop-2-enylazetidin-2-one
CID 55303809
1,2,4,5-tetramethyl-3-prop-2-enylcyclohexane
CID 142247047
(2S,5S)-5-methyl-1,2-bis(prop-2-enyl)pyrrolidin-3-one
CID 101173596
(2R,3S)-5-methyl-2-(prop-2-enyldisulfanyl)-3-[(prop-2-enyldisulfanyl)methyl]thiolane 1-oxide
CID 132526345
1-methyl-3,4-bis(prop-2-enyl)pyrrolidine-2,5-dione
CID 155096687
(4R,5S)-4-hydroxy-5-prop-2-enylcyclopent-2-en-1-one
CID 58012719
5-methyl-4-prop-2-enyloxolan-2-one
CID 14489431
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
2-methyl-3-prop-2-enylcyclopentan-1-amine
CID 64908752

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide?
The IUPAC name of (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide (CID 163021507) is (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide.
What is the SMILES notation for (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide?
The canonical SMILES for (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide is C=CC[C@H]1[C@H](C)[C@H](C)[C@H](SO)[S@@]1=O.
What is the InChIKey of (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide?
The InChIKey is BWCBRBXZARMWOF-PFKOVSBFSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4,6-10H,1,5H2,2-3H3/t6-,7+,8+,9-,13-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide?
(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide has a molecular weight of 220.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide is sourced from PubChem (CID 163021507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).