adamantane-1-carbodithioic acid

C11H16S2 — CID 585530

IUPACadamantane-1-carbodithioic acid
SMILESS=C(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16S2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKeyHWQPERPDMPJJRD-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.46
Rot. Bonds1

About adamantane-1-carbodithioic acid

adamantane-1-carbodithioic acid (PubChem CID 585530) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is adamantane-1-carbodithioic acid.

Molecular Properties

Compound Nameadamantane-1-carbodithioic acid
PubChem CID585530
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Nameadamantane-1-carbodithioic acid
SMILESS=C(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H16S2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
InChIKeyHWQPERPDMPJJRD-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantylthiol
CID 99730
Adamantane-2-thione
CID 3296738
1,3-Bis(sulfanylmethyl)adamantane
CID 86170738
Bis(1-adamantyl) thioketone
CID 6432680
1,3,5-Trimercaptomethyladamantane
CID 129748318
2-(1-Adamantyl)-1,1-difluoroethanethiol
CID 88534942
1-(1-Adamantyl)-2-fluoropropane-2-thiol
CID 139293225
3-(1-Adamantyl)-3-tert-butyldithiirane
CID 10923565
1,2-Bis(1-adamantyl)ethane-1,2-dithione
CID 12100352
1-(2,2-Dimethyl-1-sulfinylpropyl)adamantane
CID 12162921
1-Methyladamantane-2-thione
CID 85978393
1-Adamantyl(methylselanyl)methanethione
CID 102312026

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carbodithioic acid?
The IUPAC name of adamantane-1-carbodithioic acid (CID 585530) is adamantane-1-carbodithioic acid.
What is the SMILES notation for adamantane-1-carbodithioic acid?
The canonical SMILES for adamantane-1-carbodithioic acid is S=C(S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-carbodithioic acid?
The InChIKey is HWQPERPDMPJJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13).
What are the key properties of adamantane-1-carbodithioic acid?
adamantane-1-carbodithioic acid has a molecular weight of 212.38 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-carbodithioic acid is sourced from PubChem (CID 585530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).