(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid

C9H14O3S2 — CID 160657679

IUPAC(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid
SMILESCC1(C)CSSC[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C9H14O3S2/c1-9(2)5-14-13-4-6(8(11)12)3-7(9)10/h6H,3-5H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyRLGMCJOAXNSNOC-LURJTMIESA-N
MW234.34 g/mol
LogP2.07
Rot. Bonds1

About (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid

(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid (PubChem CID 160657679) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid
PubChem CID160657679
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Name(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid
SMILESCC1(C)CSSC[C@@H](C(=O)O)CC1=O
InChIInChI=1S/C9H14O3S2/c1-9(2)5-14-13-4-6(8(11)12)3-7(9)10/h6H,3-5H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyRLGMCJOAXNSNOC-LURJTMIESA-N
XLogP2.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid?
The IUPAC name of (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid (CID 160657679) is (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid.
What is the SMILES notation for (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid?
The canonical SMILES for (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid is CC1(C)CSSC[C@@H](C(=O)O)CC1=O.
What is the InChIKey of (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid?
The InChIKey is RLGMCJOAXNSNOC-LURJTMIESA-N. The full InChI is InChI=1S/C9H14O3S2/c1-9(2)5-14-13-4-6(8(11)12)3-7(9)10/h6H,3-5H2,1-2H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid?
(4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-6-oxodithiocane-4-carboxylic acid is sourced from PubChem (CID 160657679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).