methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate

C10H16O2S2 — CID 99996196

IUPACmethyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@H]1CCC2(C1)SCCCS2
InChIInChI=1S/C10H16O2S2/c1-12-9(11)8-3-4-10(7-8)13-5-2-6-14-10/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyNJMWRKWIKBDXKX-QMMMGPOBSA-N
MW232.37 g/mol
LogP2.53
Rot. Bonds1

About methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate

methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate (PubChem CID 99996196) has the molecular formula C10H16O2S2 and a molecular weight of 232.37 g/mol. Its IUPAC name is methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate
PubChem CID99996196
Molecular FormulaC10H16O2S2
Molecular Weight232.37 g/mol
Exact Mass232.06
IUPAC Namemethyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)[C@H]1CCC2(C1)SCCCS2
InChIInChI=1S/C10H16O2S2/c1-12-9(11)8-3-4-10(7-8)13-5-2-6-14-10/h8H,2-7H2,1H3/t8-/m0/s1
InChIKeyNJMWRKWIKBDXKX-QMMMGPOBSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 4-ethylsulfanyl-4-ethylsulfinyl-3-methylhexanoate
CID 134929553
Methyl 2-fluoro-2-(thian-3-yl)acetate
CID 105446132
Methyl 2-fluoro-3-(thian-4-yl)propanoate
CID 105459104
Methyl 2-(4-fluorothian-3-yl)acetate
CID 105530079
Methyl 3-(3-fluorothian-4-yl)propanoate
CID 105530139
methyl 2-[(3R,4R)-4-fluorothian-3-yl]acetate
CID 105531161
methyl 3-[(3S,4S)-3-fluorothian-4-yl]propanoate
CID 105531203
methyl 2-[(3S,4R)-4-fluorothian-3-yl]acetate
CID 105531390
methyl 3-[(3S,4R)-3-fluorothian-4-yl]propanoate
CID 105531432
CID 577128
CID 577128
Ethyl 6-[(3-methyl-6,10-dithiaspiro[4.5]decan-4-yl)oxy]hexanoate
CID 604180

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate (CID 99996196) is methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate is COC(=O)[C@H]1CCC2(C1)SCCCS2.
What is the InChIKey of methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate?
The InChIKey is NJMWRKWIKBDXKX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O2S2/c1-12-9(11)8-3-4-10(7-8)13-5-2-6-14-10/h8H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate?
methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate has a molecular weight of 232.37 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 99996196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).