3-(1-adamantyl)-3-tert-butyldithiirane

C15H24S2 — CID 10923565

IUPAC3-(1-adamantyl)-3-tert-butyldithiirane
SMILESCC(C)(C)C1(C23CC4CC(CC(C4)C2)C3)SS1
InChIInChI=1S/C15H24S2/c1-13(2,3)15(16-17-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeyNDFXNVOOOPZMPR-UHFFFAOYSA-N
MW268.49 g/mol
LogP5.34
Rot. Bonds1

About 3-(1-adamantyl)-3-tert-butyldithiirane

3-(1-adamantyl)-3-tert-butyldithiirane (PubChem CID 10923565) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 3-(1-adamantyl)-3-tert-butyldithiirane.

Molecular Properties

Compound Name3-(1-adamantyl)-3-tert-butyldithiirane
PubChem CID10923565
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name3-(1-adamantyl)-3-tert-butyldithiirane
SMILESCC(C)(C)C1(C23CC4CC(CC(C4)C2)C3)SS1
InChIInChI=1S/C15H24S2/c1-13(2,3)15(16-17-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3
InChIKeyNDFXNVOOOPZMPR-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(sulfanylmethyl)adamantane
CID 86170738
1,3,5-Trimercaptomethyladamantane
CID 129748318
1-(1-Adamantyl)-2-fluoropropane-2-thiol
CID 139293225
Di(adamantan-1-yl)dithiirane
CID 10871713
3-(1-Adamantyl)-3-tert-butyldithiirane 1-oxide
CID 12088555
(3S)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide
CID 12162919
1-Methyladamantane-2-thione
CID 85978393
1-Adamantyl(methylselanyl)methanethione
CID 102312026
(1R,3R)-3-(1-adamantyl)-3-tert-butyldithiirane 1-oxide
CID 139039308
Tricyclo[3.3.1.1(3,7)]decane-1-carbodithioic acid
CID 585530
1-(1-Adamantyl)-2,2-dimethylpropane-1-thione
CID 11770477
1-(Adamantan-1-YL)ethane-1-thiol
CID 43124062

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-3-tert-butyldithiirane?
The IUPAC name of 3-(1-adamantyl)-3-tert-butyldithiirane (CID 10923565) is 3-(1-adamantyl)-3-tert-butyldithiirane.
What is the SMILES notation for 3-(1-adamantyl)-3-tert-butyldithiirane?
The canonical SMILES for 3-(1-adamantyl)-3-tert-butyldithiirane is CC(C)(C)C1(C23CC4CC(CC(C4)C2)C3)SS1.
What is the InChIKey of 3-(1-adamantyl)-3-tert-butyldithiirane?
The InChIKey is NDFXNVOOOPZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S2/c1-13(2,3)15(16-17-15)14-7-10-4-11(8-14)6-12(5-10)9-14/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-(1-adamantyl)-3-tert-butyldithiirane?
3-(1-adamantyl)-3-tert-butyldithiirane has a molecular weight of 268.49 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-3-tert-butyldithiirane is sourced from PubChem (CID 10923565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).