methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate

C9H14O2S2 — CID 99996163

IUPACmethyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(C1)SCCS2
InChIInChI=1S/C9H14O2S2/c1-11-8(10)7-2-3-9(6-7)12-4-5-13-9/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyVRAJNPCLTVXCQN-SSDOTTSWSA-N
MW218.34 g/mol
LogP2.14
Rot. Bonds1

About methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate

methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate (PubChem CID 99996163) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate
PubChem CID99996163
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Namemethyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CCC2(C1)SCCS2
InChIInChI=1S/C9H14O2S2/c1-11-8(10)7-2-3-9(6-7)12-4-5-13-9/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyVRAJNPCLTVXCQN-SSDOTTSWSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylic acid
CID 99996158
methyl 2-oxaspiro[3.4]octane-6-carboxylate
CID 165356428
methyl 6-oxa-2-thiaspiro[4.5]decane-9-carboxylate
CID 106942420
trans-methyl (1R,3S)-3-(aminomethyl)-3-fluorocyclopentane-1-carboxylate;hydrochloride
CID 138991198
methyl 2-ethylspiro[2.5]octane-6-carboxylate
CID 141349397
methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
methyl 10-oxospiro[4.5]decane-3-carboxylate
CID 10536429
methyl 2-propan-2-ylspiro[3.5]nonane-7-carboxylate
CID 71244310
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 1,4-dithiepane-6-carboxylate
CID 71745910
methyl (3R,5R)-10-hydroxy-6,10-dimethylspiro[4.5]decane-3-carboxylate
CID 102065253
methyl 4-(formamidomethyl)-4-hydroxycyclohexane-1-carboxylate
CID 112535163

Frequently Asked Questions

What is the IUPAC name of methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate (CID 99996163) is methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CCC2(C1)SCCS2.
What is the InChIKey of methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate?
The InChIKey is VRAJNPCLTVXCQN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-11-8(10)7-2-3-9(6-7)12-4-5-13-9/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate?
methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate has a molecular weight of 218.34 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R)-1,4-dithiaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 99996163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).