2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol

C14H24O6S — CID 155448270

IUPAC2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol
SMILESCC1(C)OC2COC3(COCCS)OC(C)(C)OC3C2O1
InChIInChI=1S/C14H24O6S/c1-12(2)17-9-7-16-14(8-15-5-6-21)11(10(9)18-12)19-13(3,4)20-14/h9-11,21H,5-8H2,1-4H3
InChIKeyNTXXLYRWZKTMQY-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.33
Rot. Bonds4

About 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol

2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol (PubChem CID 155448270) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol.

Molecular Properties

Compound Name2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol
PubChem CID155448270
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Name2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol
SMILESCC1(C)OC2COC3(COCCS)OC(C)(C)OC3C2O1
InChIInChI=1S/C14H24O6S/c1-12(2)17-9-7-16-14(8-15-5-6-21)11(10(9)18-12)19-13(3,4)20-14/h9-11,21H,5-8H2,1-4H3
InChIKeyNTXXLYRWZKTMQY-UHFFFAOYSA-N
XLogP1.33
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol?
The IUPAC name of 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol (CID 155448270) is 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol.
What is the SMILES notation for 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol?
The canonical SMILES for 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol is CC1(C)OC2COC3(COCCS)OC(C)(C)OC3C2O1.
What is the InChIKey of 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol?
The InChIKey is NTXXLYRWZKTMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-12(2)17-9-7-16-14(8-15-5-6-21)11(10(9)18-12)19-13(3,4)20-14/h9-11,21H,5-8H2,1-4H3.
What are the key properties of 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol?
2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol has a molecular weight of 320.41 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl)methoxy]ethanethiol is sourced from PubChem (CID 155448270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).