(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione

C9H12O4S2 — CID 139051896

IUPAC(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione
SMILESCC1(C)O[C@H]2O[C@@H]3CSC(=S)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O4S2/c1-9(2)12-6-5-4(10-7(6)13-9)3-15-8(14)11-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyQYFBIPHRJWFJTA-XZBKPIIZSA-N
MW248.32 g/mol
LogP1.28
Rot. Bonds

About (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione

(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione (PubChem CID 139051896) has the molecular formula C9H12O4S2 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione.

Molecular Properties

Compound Name(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione
PubChem CID139051896
Molecular FormulaC9H12O4S2
Molecular Weight248.32 g/mol
Exact Mass248.02
IUPAC Name(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione
SMILESCC1(C)O[C@H]2O[C@@H]3CSC(=S)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O4S2/c1-9(2)12-6-5-4(10-7(6)13-9)3-15-8(14)11-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyQYFBIPHRJWFJTA-XZBKPIIZSA-N
XLogP1.28
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione with MolForge

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Related Compounds

(4aS,6S,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione;(4aS,6R,7aS)-6-methoxy-4a,6,7,7a-tetrahydro-4H-furo[2,3-e][1,3]oxathiine-2-thione
CID 139051897
Xylofuranose, 1,2:3,5-di-O-isopropylidene-4-thio-, alpha-D-
CID 538718
(3aR,4R,6S,6aS)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 54158778
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 70193180
(3aR,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbothialdehyde
CID 88429625
(3aR,4R,6S,6aR)-6-(ethylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 140373979
CID 163934129
CID 163934129
(3aR,4R,6aS)-4-(dimethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 10911487
(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-[methylsulfanyl(ditritio)methyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11000063
(3aR,5S,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11043650
(3aR,4R,6S,6aS)-6-(butylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11821887
(1S,3R,4S,7R)-3-methoxy-7-(2-methoxyethoxy)-2-oxa-5-thiabicyclo[2.2.1]heptane
CID 21589191

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione?
The IUPAC name of (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione (CID 139051896) is (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione.
What is the SMILES notation for (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione?
The canonical SMILES for (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione is CC1(C)O[C@H]2O[C@@H]3CSC(=S)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione?
The InChIKey is QYFBIPHRJWFJTA-XZBKPIIZSA-N. The full InChI is InChI=1S/C9H12O4S2/c1-9(2)12-6-5-4(10-7(6)13-9)3-15-8(14)11-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione?
(1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione has a molecular weight of 248.32 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S)-4,4-dimethyl-3,5,7,12-tetraoxa-10-thiatricyclo[6.4.0.02,6]dodecane-11-thione is sourced from PubChem (CID 139051896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).