1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol

C8H16O2S2 — CID 175410253

IUPAC1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol
SMILESCC1(O)CC(S)C(C)(O)CC1S
InChIInChI=1S/C8H16O2S2/c1-7(9)3-6(12)8(2,10)4-5(7)11/h5-6,9-12H,3-4H2,1-2H3
InChIKeyUSOLIKARIQRYOK-UHFFFAOYSA-N
MW208.35 g/mol
LogP0.88
Rot. Bonds

About 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol

1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol (PubChem CID 175410253) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol.

Molecular Properties

Compound Name1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol
PubChem CID175410253
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol
SMILESCC1(O)CC(S)C(C)(O)CC1S
InChIInChI=1S/C8H16O2S2/c1-7(9)3-6(12)8(2,10)4-5(7)11/h5-6,9-12H,3-4H2,1-2H3
InChIKeyUSOLIKARIQRYOK-UHFFFAOYSA-N
XLogP0.88
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 13329636
(1R,3R,4R)-1,3,4-trimethylcyclopentane-1,3-diol
CID 10486972
3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 161059263
(2S,5S)-2,5-dimethylbicyclo[3.1.0]hexan-2-ol
CID 130436896
2-methylcyclopropane-1,1-diol
CID 68932442
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
(1S,3R,4S,6R)-3,4,7,7-tetramethylbicyclo[4.1.0]heptane-3,4-diol
CID 23268227
2-(2-hydroxy-2-methylpropyl)-1-methylcyclopropan-1-ol
CID 15327064
(1S,4R)-2-methylbicyclo[2.2.1]heptan-2-ol
CID 134981260
CID 162401464
CID 162401464
2-methylbicyclo[1.1.0]butan-2-ol
CID 123776938
(1S,3S,4S,6R)-3-methylbicyclo[4.1.0]heptane-3,4-diol
CID 23260997

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol?
The IUPAC name of 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol (CID 175410253) is 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol.
What is the SMILES notation for 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol?
The canonical SMILES for 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol is CC1(O)CC(S)C(C)(O)CC1S.
What is the InChIKey of 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol?
The InChIKey is USOLIKARIQRYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-7(9)3-6(12)8(2,10)4-5(7)11/h5-6,9-12H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol?
1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol has a molecular weight of 208.35 g/mol, XLogP of 0.88, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-bis(sulfanyl)cyclohexane-1,4-diol is sourced from PubChem (CID 175410253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).