trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol

C13H22OS2 — CID 10999767

IUPACtrans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol
SMILESCC[C@]1(CC=C2SCCCS2)CCC[C@H]1O
InChIInChI=1S/C13H22OS2/c1-2-13(7-3-5-11(13)14)8-6-12-15-9-4-10-16-12/h6,11,14H,2-5,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyBTYKCPJMFHUGMX-DGCLKSJQSA-N
MW258.45 g/mol
LogP4.03
Rot. Bonds3

About trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol

trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol (PubChem CID 10999767) has the molecular formula C13H22OS2 and a molecular weight of 258.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol
PubChem CID10999767
Molecular FormulaC13H22OS2
Molecular Weight258.45 g/mol
Exact Mass258.11
IUPAC Nametrans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol
SMILESCC[C@]1(CC=C2SCCCS2)CCC[C@H]1O
InChIInChI=1S/C13H22OS2/c1-2-13(7-3-5-11(13)14)8-6-12-15-9-4-10-16-12/h6,11,14H,2-5,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyBTYKCPJMFHUGMX-DGCLKSJQSA-N
XLogP4.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol (CID 10999767) is trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol is CC[C@]1(CC=C2SCCCS2)CCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol?
The InChIKey is BTYKCPJMFHUGMX-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H22OS2/c1-2-13(7-3-5-11(13)14)8-6-12-15-9-4-10-16-12/h6,11,14H,2-5,7-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol?
trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol has a molecular weight of 258.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-(1,3-dithian-2-ylidene)ethyl]-2-ethylcyclopentan-1-ol is sourced from PubChem (CID 10999767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).