cycloheptane-1,2,3,5,6-pentathiol

C7H14S5 — CID 141240027

IUPACcycloheptane-1,2,3,5,6-pentathiol
SMILESSC1CC(S)C(S)C(S)CC1S
InChIInChI=1S/C7H14S5/c8-3-1-5(10)7(12)6(11)2-4(3)9/h3-12H,1-2H2
InChIKeyVELQNGKCPGQXQS-UHFFFAOYSA-N
MW258.52 g/mol
LogP2.27
Rot. Bonds

About cycloheptane-1,2,3,5,6-pentathiol

cycloheptane-1,2,3,5,6-pentathiol (PubChem CID 141240027) has the molecular formula C7H14S5 and a molecular weight of 258.52 g/mol. Its IUPAC name is cycloheptane-1,2,3,5,6-pentathiol.

Molecular Properties

Compound Namecycloheptane-1,2,3,5,6-pentathiol
PubChem CID141240027
Molecular FormulaC7H14S5
Molecular Weight258.52 g/mol
Exact Mass257.97
IUPAC Namecycloheptane-1,2,3,5,6-pentathiol
SMILESSC1CC(S)C(S)C(S)CC1S
InChIInChI=1S/C7H14S5/c8-3-1-5(10)7(12)6(11)2-4(3)9/h3-12H,1-2H2
InChIKeyVELQNGKCPGQXQS-UHFFFAOYSA-N
XLogP2.27
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.52
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trifluorocyclohexane-1-thiol
CID 146493403
2-methylcyclopropane-1-thiol
CID 123630782
(1S,2S,4R,5R)-bicyclo[2.2.1]heptane-2,5-dithiol
CID 98091771
1-[bis[1,2,3,5,6-pentakis(sulfanyl)cycloheptyl]methyl]cycloheptane-1,2,3,5,6-pentathiol
CID 167434660
bicyclo[2.1.1]hexane-5-thiol
CID 147048294
1-(2-sulfanylcyclopropyl)aziridine-2-thiol
CID 174344437
cis-(1S,2R)-2-fluorocyclohexane-1-thiol
CID 160810727
cis-(1R,2S)-cycloheptane-1,2-dithiol
CID 102083621
2-sulfanylcyclopropane-1-carboxamide
CID 123387138
5-hydroxy-2-sulfanylcyclohexane-1-carbonitrile
CID 167115900
(1S,2S,5R)-2-methyl-5-[(2R)-1-sulfanylpropan-2-yl]cyclohexane-1-thiol
CID 91826876
2,5-dimethylthiolane-3-thiol
CID 22572182

Frequently Asked Questions

What is the IUPAC name of cycloheptane-1,2,3,5,6-pentathiol?
The IUPAC name of cycloheptane-1,2,3,5,6-pentathiol (CID 141240027) is cycloheptane-1,2,3,5,6-pentathiol.
What is the SMILES notation for cycloheptane-1,2,3,5,6-pentathiol?
The canonical SMILES for cycloheptane-1,2,3,5,6-pentathiol is SC1CC(S)C(S)C(S)CC1S.
What is the InChIKey of cycloheptane-1,2,3,5,6-pentathiol?
The InChIKey is VELQNGKCPGQXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S5/c8-3-1-5(10)7(12)6(11)2-4(3)9/h3-12H,1-2H2.
What are the key properties of cycloheptane-1,2,3,5,6-pentathiol?
cycloheptane-1,2,3,5,6-pentathiol has a molecular weight of 258.52 g/mol, XLogP of 2.27, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane-1,2,3,5,6-pentathiol is sourced from PubChem (CID 141240027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).