1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol

C12H24O2S2 — CID 91235522

IUPAC1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol
SMILESCC(S)COC1CCCC(OCC(C)S)C1
InChIInChI=1S/C12H24O2S2/c1-9(15)7-13-11-4-3-5-12(6-11)14-8-10(2)16/h9-12,15-16H,3-8H2,1-2H3
InChIKeyQOLOSTFESVBOFG-UHFFFAOYSA-N
MW264.46 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol

1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol (PubChem CID 91235522) has the molecular formula C12H24O2S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol
PubChem CID91235522
Molecular FormulaC12H24O2S2
Molecular Weight264.46 g/mol
Exact Mass264.12
IUPAC Name1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol
SMILESCC(S)COC1CCCC(OCC(C)S)C1
InChIInChI=1S/C12H24O2S2/c1-9(15)7-13-11-4-3-5-12(6-11)14-8-10(2)16/h9-12,15-16H,3-8H2,1-2H3
InChIKeyQOLOSTFESVBOFG-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol?
The IUPAC name of 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol (CID 91235522) is 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol?
The canonical SMILES for 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol is CC(S)COC1CCCC(OCC(C)S)C1.
What is the InChIKey of 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol?
The InChIKey is QOLOSTFESVBOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S2/c1-9(15)7-13-11-4-3-5-12(6-11)14-8-10(2)16/h9-12,15-16H,3-8H2,1-2H3.
What are the key properties of 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol?
1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol has a molecular weight of 264.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-sulfanylpropoxy)cyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 91235522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).