[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene

C14H20OS — CID 15687825

IUPAC[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene
SMILESCCO[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-2-15-13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyNKTFMYZHTVEPSI-ZIAGYGMSSA-N
MW236.38 g/mol
LogP4.13
Rot. Bonds4

About [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene

[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene (PubChem CID 15687825) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene
PubChem CID15687825
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene
SMILESCCO[C@@H]1CCCC[C@H]1Sc1ccccc1
InChIInChI=1S/C14H20OS/c1-2-15-13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1
InChIKeyNKTFMYZHTVEPSI-ZIAGYGMSSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene?
The IUPAC name of [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene (CID 15687825) is [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene.
What is the SMILES notation for [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene?
The canonical SMILES for [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene is CCO[C@@H]1CCCC[C@H]1Sc1ccccc1.
What is the InChIKey of [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene?
The InChIKey is NKTFMYZHTVEPSI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H20OS/c1-2-15-13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13-14H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene?
[(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene has a molecular weight of 236.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-ethoxycyclohexyl]sulfanylbenzene is sourced from PubChem (CID 15687825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).