(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane

C14H18OS2 — CID 10084297

IUPAC(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane
SMILESc1ccc(C[C@H]2COC3(C2)SCCCS3)cc1
InChIInChI=1S/C14H18OS2/c1-2-5-12(6-3-1)9-13-10-14(15-11-13)16-7-4-8-17-14/h1-3,5-6,13H,4,7-11H2/t13-/m1/s1
InChIKeyDTFKCVWBIAPHJV-CYBMUJFWSA-N
MW266.43 g/mol
LogP3.79
Rot. Bonds2

About (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane

(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane (PubChem CID 10084297) has the molecular formula C14H18OS2 and a molecular weight of 266.43 g/mol. Its IUPAC name is (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane
PubChem CID10084297
Molecular FormulaC14H18OS2
Molecular Weight266.43 g/mol
Exact Mass266.08
IUPAC Name(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane
SMILESc1ccc(C[C@H]2COC3(C2)SCCCS3)cc1
InChIInChI=1S/C14H18OS2/c1-2-5-12(6-3-1)9-13-10-14(15-11-13)16-7-4-8-17-14/h1-3,5-6,13H,4,7-11H2/t13-/m1/s1
InChIKeyDTFKCVWBIAPHJV-CYBMUJFWSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
3-Benzyloxolane-2-thione
CID 13552164
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
4-Phenyl-1,3-oxathiolane-2-thione
CID 10375443
3-Phenyl-1,4-oxathiane
CID 15248367
2-(Benzylsulfanylmethyl)oxolane
CID 126611605
3-(4-Methylphenyl)-1,4-oxathiane
CID 10845505
(5S)-2,2-dibenzyl-5-methyl-1,3-oxathiolane
CID 12072425
9-Phenyl-5-oxa-1-thia-spiro[5.5]undecane
CID 15889392
2-Methyl-2-(2-phenylethyl)-1,3-oxathiolane
CID 23262133
1-Methoxydecylsulfanylmethylbenzene
CID 23652041
(2S)-2-[(1S)-1-(2-phenyl-1,3-dithian-2-yl)propyl]oxirane
CID 44240358

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The IUPAC name of (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane (CID 10084297) is (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane.
What is the SMILES notation for (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The canonical SMILES for (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane is c1ccc(C[C@H]2COC3(C2)SCCCS3)cc1.
What is the InChIKey of (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane?
The InChIKey is DTFKCVWBIAPHJV-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18OS2/c1-2-5-12(6-3-1)9-13-10-14(15-11-13)16-7-4-8-17-14/h1-3,5-6,13H,4,7-11H2/t13-/m1/s1.
What are the key properties of (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane?
(3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane has a molecular weight of 266.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-1-oxa-6,10-dithiaspiro[4.5]decane is sourced from PubChem (CID 10084297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).