(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide

C12H20O2S4 — CID 162918148

IUPAC(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
SMILESC=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)C=CC)[S@@]1=O
InChIInChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11+,12-,17+,18-/m1/s1
InChIKeyZAZVWEDJVOFUSP-DHBBCTFTSA-N
MW324.56 g/mol
LogP3.52
Rot. Bonds6

About (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide

(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide (PubChem CID 162918148) has the molecular formula C12H20O2S4 and a molecular weight of 324.56 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
PubChem CID162918148
Molecular FormulaC12H20O2S4
Molecular Weight324.56 g/mol
Exact Mass324.03
IUPAC Name(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide
SMILESC=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)C=CC)[S@@]1=O
InChIInChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11+,12-,17+,18-/m1/s1
InChIKeyZAZVWEDJVOFUSP-DHBBCTFTSA-N
XLogP3.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2S,3R)-6-methyl-2,3-bis(prop-2-enyldisulfanyl)thiane 1-oxide
CID 132526347
(2R,3S)-5-methyl-2-(prop-2-enyldisulfanyl)-3-[(prop-2-enyldisulfanyl)methyl]thiolane 1-oxide
CID 132526345
3,4-dimethyl-5-(prop-2-enyldisulfanyl)thiolan-2-one
CID 156587604
(1R,2R,3S,4R,5S)-2-hydroxysulfanyl-3,4-dimethyl-5-prop-2-enylthiolane 1-oxide
CID 163021507
(Z)-1-(prop-2-enyldisulfanyl)prop-1-ene
CID 5352907
(E)-1-[(S)-methylsulfanylsulfinyl]prop-1-ene
CID 163016277
dihydroxy-(prop-2-enyldisulfanyl)-sulfanylidene-λ5-phosphane
CID 88715317
(3R,4S)-3-ethyl-4-prop-2-enylsulfanylazetidin-2-one
CID 131227250
2,5-diethyl-1,4-dithiane;3-(prop-2-enyldisulfanyl)prop-1-ene
CID 158435421
1,2-bis(prop-2-enyldisulfanyl)propane
CID 14223530
1-prop-1-enylsulfinylsulfanylpropane
CID 76706473
N,N'-bis(prop-2-enyldisulfanyl)oxamide
CID 21150695

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide?
The IUPAC name of (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide (CID 162918148) is (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide.
What is the SMILES notation for (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide?
The canonical SMILES for (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide is C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)C=CC)[S@@]1=O.
What is the InChIKey of (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide?
The InChIKey is ZAZVWEDJVOFUSP-DHBBCTFTSA-N. The full InChI is InChI=1S/C12H20O2S4/c1-5-7-15-16-11-9(3)10(4)12(18(11)14)17(13)8-6-2/h5-6,8-12H,1,7H2,2-4H3/t9-,10+,11+,12-,17+,18-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide?
(1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide has a molecular weight of 324.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R)-3,4-dimethyl-2-(prop-2-enyldisulfanyl)-5-[(S)-prop-1-enylsulfinyl]thiolane 1-oxide is sourced from PubChem (CID 162918148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).