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

C9H12O5S — CID 10911415

IUPAC(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
SMILESCC1(C)O[C@H]2O[C@@H]3COC(=S)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O5S/c1-9(2)13-6-5-4(11-7(6)14-9)3-10-8(15)12-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyKHOMZZGNOQYJEG-XZBKPIIZSA-N
MW232.26 g/mol
LogP0.56
Rot. Bonds

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

(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione (PubChem CID 10911415) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione.

Molecular Properties

Compound Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
PubChem CID10911415
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
SMILESCC1(C)O[C@H]2O[C@@H]3COC(=S)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H12O5S/c1-9(2)13-6-5-4(11-7(6)14-9)3-10-8(15)12-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1
InChIKeyKHOMZZGNOQYJEG-XZBKPIIZSA-N
XLogP0.56
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
CID 100965985
4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 73042620
(1S,7R,11R,12R)-9,9,14,14-tetramethyl-3,5,8,10,13,15-hexaoxatetracyclo[10.3.0.02,6.07,11]pentadecane-4-thione
CID 138972120
(4R)-4-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolan-2-one
CID 10634140
(1S,2R,6R,8R,12R,13S)-4,4,12-trimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecane-11-thione
CID 11065551
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
4-[(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxa-11-boratricyclo[6.4.0.02,6]dodecan-11-yl]benzaldehyde
CID 53307520
(1S,2R,6R,8R,11R)-11-[[(1S,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-yl]oxy]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 72723980
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
5-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxathiolane-2-thione
CID 134917378
(2R,4R,8R,9S)-6,6-dimethyl-3,5,7,10,12,14-hexaoxa-11-phosphatetracyclo[9.2.1.02,9.04,8]tetradecane
CID 23418548
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11003176

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione?
The IUPAC name of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione (CID 10911415) is (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione.
What is the SMILES notation for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione?
The canonical SMILES for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione is CC1(C)O[C@H]2O[C@@H]3COC(=S)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione?
The InChIKey is KHOMZZGNOQYJEG-XZBKPIIZSA-N. The full InChI is InChI=1S/C9H12O5S/c1-9(2)13-6-5-4(11-7(6)14-9)3-10-8(15)12-5/h4-7H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione?
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione has a molecular weight of 232.26 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione is sourced from PubChem (CID 10911415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).