(5S,7R)-3-methylsulfanyladamantane-1-carboxylate

C12H17O2S- — CID 101452755

IUPAC(5S,7R)-3-methylsulfanyladamantane-1-carboxylate
SMILESCSC12C[C@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2
InChIInChI=1S/C12H18O2S/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/p-1/t8-,9+,11?,12?
InChIKeyUEEZWIXTZATUHK-LRSDLPTKSA-M
MW225.33 g/mol
LogP1.44
Rot. Bonds2

About (5S,7R)-3-methylsulfanyladamantane-1-carboxylate

(5S,7R)-3-methylsulfanyladamantane-1-carboxylate (PubChem CID 101452755) has the molecular formula C12H17O2S- and a molecular weight of 225.33 g/mol. Its IUPAC name is (5S,7R)-3-methylsulfanyladamantane-1-carboxylate.

Molecular Properties

Compound Name(5S,7R)-3-methylsulfanyladamantane-1-carboxylate
PubChem CID101452755
Molecular FormulaC12H17O2S-
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name(5S,7R)-3-methylsulfanyladamantane-1-carboxylate
SMILESCSC12C[C@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2
InChIInChI=1S/C12H18O2S/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/p-1/t8-,9+,11?,12?
InChIKeyUEEZWIXTZATUHK-LRSDLPTKSA-M
XLogP1.44
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
(5R,7R)-3-acetyloxyadamantane-1-carboxylate
CID 23308485
3-[4-(3-carboxylato-1-adamantyl)phenyl]adamantane-1-carboxylate
CID 3417416
tetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
CID 152859353
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
3-ethyladamantane-1-carbonyl chloride
CID 15048836
(5R,7R)-3-(bromomethyl)adamantane-1-carboxylic acid
CID 6927330
(5S,7R)-3-methoxyadamantane-1-carboxylic acid
CID 94844048
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
(5R,7R)-3-chloroadamantane-1-carboxylic acid
CID 6361268

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-methylsulfanyladamantane-1-carboxylate?
The IUPAC name of (5S,7R)-3-methylsulfanyladamantane-1-carboxylate (CID 101452755) is (5S,7R)-3-methylsulfanyladamantane-1-carboxylate.
What is the SMILES notation for (5S,7R)-3-methylsulfanyladamantane-1-carboxylate?
The canonical SMILES for (5S,7R)-3-methylsulfanyladamantane-1-carboxylate is CSC12C[C@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2.
What is the InChIKey of (5S,7R)-3-methylsulfanyladamantane-1-carboxylate?
The InChIKey is UEEZWIXTZATUHK-LRSDLPTKSA-M. The full InChI is InChI=1S/C12H18O2S/c1-15-12-5-8-2-9(6-12)4-11(3-8,7-12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)/p-1/t8-,9+,11?,12?.
What are the key properties of (5S,7R)-3-methylsulfanyladamantane-1-carboxylate?
(5S,7R)-3-methylsulfanyladamantane-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-methylsulfanyladamantane-1-carboxylate is sourced from PubChem (CID 101452755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).