methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

C14H17NO4S3 — CID 72737561

IUPACmethyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIInChI=1S/C14H17NO4S3/c1-19-13(16)12-9-14(20-7-8-21-14)10-15(12)22(17,18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyUCYNPYUXDVYBAB-LBPRGKRZSA-N
MW359.49 g/mol
LogP1.80
Rot. Bonds3

About methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate

methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 72737561) has the molecular formula C14H17NO4S3 and a molecular weight of 359.49 g/mol. Its IUPAC name is methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID72737561
Molecular FormulaC14H17NO4S3
Molecular Weight359.49 g/mol
Exact Mass359.03
IUPAC Namemethyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2
InChIInChI=1S/C14H17NO4S3/c1-19-13(16)12-9-14(20-7-8-21-14)10-15(12)22(17,18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1
InChIKeyUCYNPYUXDVYBAB-LBPRGKRZSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate (CID 72737561) is methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2.
What is the InChIKey of methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is UCYNPYUXDVYBAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4S3/c1-19-13(16)12-9-14(20-7-8-21-14)10-15(12)22(17,18)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-(benzenesulfonyl)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 72737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).