(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

C12H17NO4S — CID 11065551

IUPAC(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
SMILESC[C@H]1C(=S)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@@H]12
InChIInChI=1S/C12H17NO4S/c1-5-9-13(10(5)18)4-6-7(15-9)8-11(14-6)17-12(2,3)16-8/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9+,11-/m1/s1
InChIKeyUUZKEMYBJHEVKN-RUEXUQCSSA-N
MW271.34 g/mol
LogP0.87
Rot. Bonds

About (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

(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 (PubChem CID 11065551) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11065551
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(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
SMILESC[C@H]1C(=S)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@@H]12
InChIInChI=1S/C12H17NO4S/c1-5-9-13(10(5)18)4-6-7(15-9)8-11(14-6)17-12(2,3)16-8/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9+,11-/m1/s1
InChIKeyUUZKEMYBJHEVKN-RUEXUQCSSA-N
XLogP0.87
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(1S,2R,6R,8R,12S,13R)-4,4-dimethyl-11-oxo-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-12-yl] acetate
CID 23246021
(1S,6R)-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-ol
CID 58077746
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-11-thione
CID 10911415
(1S,2R,6R,8R,12R,13R)-12-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethyl-3,5,7,14-tetraoxa-10-azatetracyclo[6.6.0.02,6.010,13]tetradecan-11-one
CID 15427979
(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
(1S,2R,5'S,6R,8R)-4,4,5'-trimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,2'-oxolane]
CID 42599431
4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 73042620
(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(1R,3R,10S,11R,15R)-13,13-dimethyl-4,9,12,14,16-pentaoxatetracyclo[8.6.0.03,8.011,15]hexadecan-8-ol
CID 11778004
(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,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
CID 98509348

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=S)N2C[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O[C@@H]12.
What is the InChIKey of (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?
The InChIKey is UUZKEMYBJHEVKN-RUEXUQCSSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-5-9-13(10(5)18)4-6-7(15-9)8-11(14-6)17-12(2,3)16-8/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9+,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 271.34 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11065551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).