1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol

C13H26O4S2 — CID 59106273

IUPAC1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol
SMILESOCC1CSCCOCCCOCCSCCCO1
InChIInChI=1S/C13H26O4S2/c14-11-13-12-19-10-7-16-4-1-3-15-6-9-18-8-2-5-17-13/h13-14H,1-12H2
InChIKeyXSGMCTAXLKSHBY-UHFFFAOYSA-N
MW310.48 g/mol
LogP1.66
Rot. Bonds1

About 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol

1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol (PubChem CID 59106273) has the molecular formula C13H26O4S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol.

Molecular Properties

Compound Name1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol
PubChem CID59106273
Molecular FormulaC13H26O4S2
Molecular Weight310.48 g/mol
Exact Mass310.13
IUPAC Name1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol
SMILESOCC1CSCCOCCCOCCSCCCO1
InChIInChI=1S/C13H26O4S2/c14-11-13-12-19-10-7-16-4-1-3-15-6-9-18-8-2-5-17-13/h13-14H,1-12H2
InChIKeyXSGMCTAXLKSHBY-UHFFFAOYSA-N
XLogP1.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

oxane;oxolan-2-ylmethanol
CID 70368060
1,4-oxathiane
CID 157277006
2-(1,4-oxathian-2-yl)acetic acid
CID 83669412
[(2S)-oxan-2-yl]methanol
CID 6950811
oxolan-2-ylmethanol;hydrochloride
CID 155166529
hydron;oxolan-2-ylmethanol
CID 174439667
Borane 1,4-thioxane
CID 11137144
1-oxa-4,7,10,13-tetrathiacyclopentadecane
CID 12872708
1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
1,4,7,13,16,19-hexaoxa-10,22-dithiacyclotetracosane
CID 520450
methanol;[(2S)-oxolan-2-yl]methanol
CID 144618761
calcium;hydride;oxolan-2-ylmethanol
CID 173198677

Frequently Asked Questions

What is the IUPAC name of 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol?
The IUPAC name of 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol (CID 59106273) is 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol.
What is the SMILES notation for 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol?
The canonical SMILES for 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol is OCC1CSCCOCCCOCCSCCCO1.
What is the InChIKey of 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol?
The InChIKey is XSGMCTAXLKSHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4S2/c14-11-13-12-19-10-7-16-4-1-3-15-6-9-18-8-2-5-17-13/h13-14H,1-12H2.
What are the key properties of 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol?
1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol has a molecular weight of 310.48 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,11-trioxa-4,14-dithiacycloheptadec-2-ylmethanol is sourced from PubChem (CID 59106273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).