(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol

C12H20O5S — CID 75132479

IUPAC(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol
SMILESCC1(C)OC2OC(CS)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3
InChIKeyAGGBVTQMMNRHMZ-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.31
Rot. Bonds1

About (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol

(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol (PubChem CID 75132479) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol.

Molecular Properties

Compound Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol
PubChem CID75132479
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol
SMILESCC1(C)OC2OC(CS)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3
InChIKeyAGGBVTQMMNRHMZ-UHFFFAOYSA-N
XLogP1.31
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol?
The IUPAC name of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol (CID 75132479) is (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol.
What is the SMILES notation for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol?
The canonical SMILES for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol is CC1(C)OC2OC(CS)C3OC(C)(C)OC3C2O1.
What is the InChIKey of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol?
The InChIKey is AGGBVTQMMNRHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h6-10,18H,5H2,1-4H3.
What are the key properties of (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol?
(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol has a molecular weight of 276.35 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanethiol is sourced from PubChem (CID 75132479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).