6-(cyclohexylmethyl)pentathiepine

C9H14S5 — CID 57031745

IUPAC6-(cyclohexylmethyl)pentathiepine
SMILESC1=C(CC2CCCCC2)SSSSS1
InChIInChI=1S/C9H14S5/c1-2-4-8(5-3-1)6-9-7-10-12-14-13-11-9/h7-8H,1-6H2
InChIKeyPMPVZICHCFANTC-UHFFFAOYSA-N
MW282.55 g/mol
LogP6.14
Rot. Bonds2

About 6-(cyclohexylmethyl)pentathiepine

6-(cyclohexylmethyl)pentathiepine (PubChem CID 57031745) has the molecular formula C9H14S5 and a molecular weight of 282.55 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)pentathiepine.

Molecular Properties

Compound Name6-(cyclohexylmethyl)pentathiepine
PubChem CID57031745
Molecular FormulaC9H14S5
Molecular Weight282.55 g/mol
Exact Mass281.97
IUPAC Name6-(cyclohexylmethyl)pentathiepine
SMILESC1=C(CC2CCCCC2)SSSSS1
InChIInChI=1S/C9H14S5/c1-2-4-8(5-3-1)6-9-7-10-12-14-13-11-9/h7-8H,1-6H2
InChIKeyPMPVZICHCFANTC-UHFFFAOYSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)pentathiepine?
The IUPAC name of 6-(cyclohexylmethyl)pentathiepine (CID 57031745) is 6-(cyclohexylmethyl)pentathiepine.
What is the SMILES notation for 6-(cyclohexylmethyl)pentathiepine?
The canonical SMILES for 6-(cyclohexylmethyl)pentathiepine is C1=C(CC2CCCCC2)SSSSS1.
What is the InChIKey of 6-(cyclohexylmethyl)pentathiepine?
The InChIKey is PMPVZICHCFANTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S5/c1-2-4-8(5-3-1)6-9-7-10-12-14-13-11-9/h7-8H,1-6H2.
What are the key properties of 6-(cyclohexylmethyl)pentathiepine?
6-(cyclohexylmethyl)pentathiepine has a molecular weight of 282.55 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)pentathiepine is sourced from PubChem (CID 57031745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).