adamantane-1,3-dithiol

C10H16S2 — CID 53442088

IUPACadamantane-1,3-dithiol
SMILESSC12CC3CC(C1)CC(S)(C3)C2
InChIInChI=1S/C10H16S2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKeyOGGRILHSCYKYST-UHFFFAOYSA-N
MW200.37 g/mol
LogP2.94
Rot. Bonds

About adamantane-1,3-dithiol

adamantane-1,3-dithiol (PubChem CID 53442088) has the molecular formula C10H16S2 and a molecular weight of 200.37 g/mol. Its IUPAC name is adamantane-1,3-dithiol.

Molecular Properties

Compound Nameadamantane-1,3-dithiol
PubChem CID53442088
Molecular FormulaC10H16S2
Molecular Weight200.37 g/mol
Exact Mass200.07
IUPAC Nameadamantane-1,3-dithiol
SMILESSC12CC3CC(C1)CC(S)(C3)C2
InChIInChI=1S/C10H16S2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2
InChIKeyOGGRILHSCYKYST-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
CID 7059712
3-(1-aminoethyl)adamantane-1-thiol
CID 2828167
(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol
CID 23309254
2-(3-sulfanyl-1-adamantyl)acetate
CID 5078996
tetracyclo[3.3.1.11,3.13,7]undecane
CID 165155314
adamantane-1-thiol;butane-1-thiol
CID 157153283
tricyclo[3.3.1.03,7]nonane-3,7-diamine
CID 10855666
3-(3-hydroxy-1-adamantyl)adamantan-1-ol
CID 14984938
(5S,7S)-3-[(5S,7S)-3-amino-1-adamantyl]adamantan-1-amine
CID 56845538
(3-methyl-1-adamantyl)methanethiol
CID 91806704
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543

Frequently Asked Questions

What is the IUPAC name of adamantane-1,3-dithiol?
The IUPAC name of adamantane-1,3-dithiol (CID 53442088) is adamantane-1,3-dithiol.
What is the SMILES notation for adamantane-1,3-dithiol?
The canonical SMILES for adamantane-1,3-dithiol is SC12CC3CC(C1)CC(S)(C3)C2.
What is the InChIKey of adamantane-1,3-dithiol?
The InChIKey is OGGRILHSCYKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S2/c11-9-2-7-1-8(4-9)5-10(12,3-7)6-9/h7-8,11-12H,1-6H2.
What are the key properties of adamantane-1,3-dithiol?
adamantane-1,3-dithiol has a molecular weight of 200.37 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1,3-dithiol is sourced from PubChem (CID 53442088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).