(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide

C12H20OS5 — CID 132526347

IUPAC(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
SMILESC=CCSS[C@@H]1CCC(C)S(=O)[C@H]1SSCC=C
InChIInChI=1S/C12H20OS5/c1-4-8-14-16-11-7-6-10(3)18(13)12(11)17-15-9-5-2/h4-5,10-12H,1-2,6-9H2,3H3/t10?,11-,12-,18?/m1/s1
InChIKeyCDHMOZODGVQRHP-CQHYGJOFSA-N
MW340.63 g/mol
LogP4.75
Rot. Bonds8

About (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide

(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide (PubChem CID 132526347) has the molecular formula C12H20OS5 and a molecular weight of 340.63 g/mol. Its IUPAC name is (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide.

Molecular Properties

Compound Name(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
PubChem CID132526347
Molecular FormulaC12H20OS5
Molecular Weight340.63 g/mol
Exact Mass340.01
IUPAC Name(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
SMILESC=CCSS[C@@H]1CCC(C)S(=O)[C@H]1SSCC=C
InChIInChI=1S/C12H20OS5/c1-4-8-14-16-11-7-6-10(3)18(13)12(11)17-15-9-5-2/h4-5,10-12H,1-2,6-9H2,3H3/t10?,11-,12-,18?/m1/s1
InChIKeyCDHMOZODGVQRHP-CQHYGJOFSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-5-methyl-2-(prop-2-enyldisulfanyl)-3-[(prop-2-enyldisulfanyl)methyl]thiolane 1-oxide
CID 132526345
(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
CID 162918148
3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one
CID 156587604
2,6-dimethylthiane 1-oxide
CID 54262172
(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
CID 131227250
(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
CID 163021507
2-[(prop-2-enyldisulfanyl)methyl]thiirane
CID 139841839
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
(Z)-1-(prop-2-enyldisulfanyl)prop-1-ene
CID 5352907
5-ethenyl-4-methylpyrrolidin-2-one
CID 141070744
(5S)-5-(prop-2-enylsulfanylmethyl)pyrrolidin-2-ol
CID 89287544
2-methylsulfanyl-N-prop-2-enylcyclohexan-1-amine
CID 102613972

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide?
The IUPAC name of (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide (CID 132526347) is (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide.
What is the SMILES notation for (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide?
The canonical SMILES for (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide is C=CCSS[C@@H]1CCC(C)S(=O)[C@H]1SSCC=C.
What is the InChIKey of (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide?
The InChIKey is CDHMOZODGVQRHP-CQHYGJOFSA-N. The full InChI is InChI=1S/C12H20OS5/c1-4-8-14-16-11-7-6-10(3)18(13)12(11)17-15-9-5-2/h4-5,10-12H,1-2,6-9H2,3H3/t10?,11-,12-,18?/m1/s1.
What are the key properties of (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide?
(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide has a molecular weight of 340.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide is sourced from PubChem (CID 132526347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).