[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate

C12H20O4S2 — CID 90219367

IUPAC[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCCCC1OC(=O)CCS
InChIInChI=1S/C12H20O4S2/c13-11(5-7-17)15-9-3-1-2-4-10(9)16-12(14)6-8-18/h9-10,17-18H,1-8H2
InChIKeyYUHNVLJTXYWNBG-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.02
Rot. Bonds6

About [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate

[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate (PubChem CID 90219367) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
PubChem CID90219367
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
SMILESO=C(CCS)OC1CCCCC1OC(=O)CCS
InChIInChI=1S/C12H20O4S2/c13-11(5-7-17)15-9-3-1-2-4-10(9)16-12(14)6-8-18/h9-10,17-18H,1-8H2
InChIKeyYUHNVLJTXYWNBG-UHFFFAOYSA-N
XLogP2.02
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethylcyclohexyl) 3-sulfanylpropanoate
CID 107018376
[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
(2-methoxycyclohexyl) hexanoate
CID 78887524
[2-(2-bromoacetyl)oxycyclopentyl] 2-bromoacetate
CID 4593962
[(1S,2R)-2-methylcyclohexyl] butanoate
CID 91695904
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
[(1R,2S)-2-hex-5-enoyloxycyclopentyl] hex-5-enoate
CID 10880935
3-(3-sulfanylpropanoyloxy)cyclohexane-1-carboxylate
CID 168744806
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
[(1R,2R)-2-[(dimethylamino)methyl]cycloheptyl] butanoate
CID 100985532
1-cyclopentyl-3-sulfanylpropan-1-one
CID 116830831
cyclopropylmethyl 3-sulfanylpropanoate
CID 107018207

Frequently Asked Questions

What is the IUPAC name of [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate?
The IUPAC name of [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate (CID 90219367) is [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate.
What is the SMILES notation for [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate?
The canonical SMILES for [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate is O=C(CCS)OC1CCCCC1OC(=O)CCS.
What is the InChIKey of [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate?
The InChIKey is YUHNVLJTXYWNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c13-11(5-7-17)15-9-3-1-2-4-10(9)16-12(14)6-8-18/h9-10,17-18H,1-8H2.
What are the key properties of [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate?
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate has a molecular weight of 292.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate is sourced from PubChem (CID 90219367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).