S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

C14H25O2S2+ — CID 58780108

IUPACS-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESO=C(C[S+]1CCCC1)SCCOC1CCCCC1
InChIInChI=1S/C14H25O2S2/c15-14(12-18-10-4-5-11-18)17-9-8-16-13-6-2-1-3-7-13/h13H,1-12H2/q+1
InChIKeyBHEDNBXFNLZHDC-UHFFFAOYSA-N
MW289.49 g/mol
LogP3.01
Rot. Bonds6

About S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate

S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (PubChem CID 58780108) has the molecular formula C14H25O2S2+ and a molecular weight of 289.49 g/mol. Its IUPAC name is S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.

Molecular Properties

Compound NameS-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
PubChem CID58780108
Molecular FormulaC14H25O2S2+
Molecular Weight289.49 g/mol
Exact Mass289.13
IUPAC NameS-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate
SMILESO=C(C[S+]1CCCC1)SCCOC1CCCCC1
InChIInChI=1S/C14H25O2S2/c15-14(12-18-10-4-5-11-18)17-9-8-16-13-6-2-1-3-7-13/h13H,1-12H2/q+1
InChIKeyBHEDNBXFNLZHDC-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyloxyethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780050
8-cycloheptyloxyoctoxycycloheptane
CID 173292672
bis(2-cyclohexyloxyethyl) carbonate
CID 139670101
5-cyclohexyloxy-2-methylidenepentanoic acid
CID 66778436
6-cycloheptyloxyhexan-2-one
CID 61069930
cyclohexyl 4-(2-cyclohexyloxyethoxy)cyclohexane-1-carboxylate
CID 140892358
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
3-cyclopentyloxypropanoic acid
CID 24706641
2-methoxyethoxycyclohexane
CID 20550469
2-cyclohexyloxyethyl 2-methylprop-2-enoate
CID 14692693
S-(2-methoxyethyl) 2-cyclohexyloxy-2-methylpropanethioate
CID 89371229
2-cycloheptyloxyacetic acid
CID 61069533

Frequently Asked Questions

What is the IUPAC name of S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The IUPAC name of S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate (CID 58780108) is S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate.
What is the SMILES notation for S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The canonical SMILES for S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is O=C(C[S+]1CCCC1)SCCOC1CCCCC1.
What is the InChIKey of S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
The InChIKey is BHEDNBXFNLZHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O2S2/c15-14(12-18-10-4-5-11-18)17-9-8-16-13-6-2-1-3-7-13/h13H,1-12H2/q+1.
What are the key properties of S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate?
S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate has a molecular weight of 289.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-cyclohexyloxyethyl) 2-(thiolan-1-ium-1-yl)ethanethioate is sourced from PubChem (CID 58780108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).