adamantane;3H-dithiole

C13H20S2 — CID 135383281

IUPACadamantane;3H-dithiole
SMILESC1=CSSC1.C1C2CC3CC1CC(C2)C3
InChIInChI=1S/C10H16.C3H4S2/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1/h7-10H,1-6H2;1-2H,3H2
InChIKeyVHAAOLOTMVAKOD-UHFFFAOYSA-N
MW240.44 g/mol
LogP4.73
Rot. Bonds

About adamantane;3H-dithiole

adamantane;3H-dithiole (PubChem CID 135383281) has the molecular formula C13H20S2 and a molecular weight of 240.44 g/mol. Its IUPAC name is adamantane;3H-dithiole.

Molecular Properties

Compound Nameadamantane;3H-dithiole
PubChem CID135383281
Molecular FormulaC13H20S2
Molecular Weight240.44 g/mol
Exact Mass240.10
IUPAC Nameadamantane;3H-dithiole
SMILESC1=CSSC1.C1C2CC3CC1CC(C2)C3
InChIInChI=1S/C10H16.C3H4S2/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1/h7-10H,1-6H2;1-2H,3H2
InChIKeyVHAAOLOTMVAKOD-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of adamantane;3H-dithiole?
The IUPAC name of adamantane;3H-dithiole (CID 135383281) is adamantane;3H-dithiole.
What is the SMILES notation for adamantane;3H-dithiole?
The canonical SMILES for adamantane;3H-dithiole is C1=CSSC1.C1C2CC3CC1CC(C2)C3.
What is the InChIKey of adamantane;3H-dithiole?
The InChIKey is VHAAOLOTMVAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C3H4S2/c1-7-2-9-4-8(1)5-10(3-7)6-9;1-2-4-5-3-1/h7-10H,1-6H2;1-2H,3H2.
What are the key properties of adamantane;3H-dithiole?
adamantane;3H-dithiole has a molecular weight of 240.44 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;3H-dithiole is sourced from PubChem (CID 135383281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).