1-propan-2-ylsulfanyladamantane

C13H22S — CID 102189493

IUPAC1-propan-2-ylsulfanyladamantane
SMILESCC(C)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22S/c1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyQSAGLJBIFRIMSF-UHFFFAOYSA-N
MW210.39 g/mol
LogP4.10
Rot. Bonds2

About 1-propan-2-ylsulfanyladamantane

1-propan-2-ylsulfanyladamantane (PubChem CID 102189493) has the molecular formula C13H22S and a molecular weight of 210.39 g/mol. Its IUPAC name is 1-propan-2-ylsulfanyladamantane.

Molecular Properties

Compound Name1-propan-2-ylsulfanyladamantane
PubChem CID102189493
Molecular FormulaC13H22S
Molecular Weight210.39 g/mol
Exact Mass210.14
IUPAC Name1-propan-2-ylsulfanyladamantane
SMILESCC(C)SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H22S/c1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3
InChIKeyQSAGLJBIFRIMSF-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Thiaadamantane
CID 136105
2-(Methylthio)adamantane
CID 12386069
Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Methyl adamantyl sulfide
CID 12011607
1-Methylsulfinyladamantane
CID 58341636
1-Methyl-2 thiaadamantane
CID 74407407
1-Butylsulfinyladamantane
CID 85861930
Adamantylethynyl sulfide
CID 129744577
1,3-Dimethyl-2-thiaadamantane
CID 129773359
1,5-Dimethyl-2-thiaadamantane
CID 129773363

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanyladamantane?
The IUPAC name of 1-propan-2-ylsulfanyladamantane (CID 102189493) is 1-propan-2-ylsulfanyladamantane.
What is the SMILES notation for 1-propan-2-ylsulfanyladamantane?
The canonical SMILES for 1-propan-2-ylsulfanyladamantane is CC(C)SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-propan-2-ylsulfanyladamantane?
The InChIKey is QSAGLJBIFRIMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S/c1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-propan-2-ylsulfanyladamantane?
1-propan-2-ylsulfanyladamantane has a molecular weight of 210.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanyladamantane is sourced from PubChem (CID 102189493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).