cis-(1R,2S)-cycloheptane-1,2-dithiol

C7H14S2 — CID 102083621

IUPACcis-(1R,2S)-cycloheptane-1,2-dithiol
SMILESS[C@@H]1CCCCC[C@@H]1S
InChIInChI=1S/C7H14S2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/t6-,7+
InChIKeyHSKXLONFPAHGJD-KNVOCYPGSA-N
MW162.32 g/mol
LogP2.55
Rot. Bonds

About cis-(1R,2S)-cycloheptane-1,2-dithiol

cis-(1R,2S)-cycloheptane-1,2-dithiol (PubChem CID 102083621) has the molecular formula C7H14S2 and a molecular weight of 162.32 g/mol. Its IUPAC name is cis-(1R,2S)-cycloheptane-1,2-dithiol.

Molecular Properties

Compound Namecis-(1R,2S)-cycloheptane-1,2-dithiol
PubChem CID102083621
Molecular FormulaC7H14S2
Molecular Weight162.32 g/mol
Exact Mass162.05
IUPAC Namecis-(1R,2S)-cycloheptane-1,2-dithiol
SMILESS[C@@H]1CCCCC[C@@H]1S
InChIInChI=1S/C7H14S2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/t6-,7+
InChIKeyHSKXLONFPAHGJD-KNVOCYPGSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 cis-(1R,2S)-cycloheptane-1,2-dithiol?
The IUPAC name of cis-(1R,2S)-cycloheptane-1,2-dithiol (CID 102083621) is cis-(1R,2S)-cycloheptane-1,2-dithiol.
What is the SMILES notation for cis-(1R,2S)-cycloheptane-1,2-dithiol?
The canonical SMILES for cis-(1R,2S)-cycloheptane-1,2-dithiol is S[C@@H]1CCCCC[C@@H]1S.
What is the InChIKey of cis-(1R,2S)-cycloheptane-1,2-dithiol?
The InChIKey is HSKXLONFPAHGJD-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H14S2/c8-6-4-2-1-3-5-7(6)9/h6-9H,1-5H2/t6-,7+.
What are the key properties of cis-(1R,2S)-cycloheptane-1,2-dithiol?
cis-(1R,2S)-cycloheptane-1,2-dithiol has a molecular weight of 162.32 g/mol, XLogP of 2.55, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-cycloheptane-1,2-dithiol is sourced from PubChem (CID 102083621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).