8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane

C19H20O2S — CID 102202187

IUPAC8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane
SMILESC(Sc1ccc2ccccc2c1)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H20O2S/c1-2-4-17-13-18(6-5-16(17)3-1)22-14-15-7-9-19(10-8-15)20-11-12-21-19/h1-6,13-14H,7-12H2
InChIKeyMOFGCTLCCWTRMT-UHFFFAOYSA-N
MW312.43 g/mol
LogP5.13
Rot. Bonds2

About 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane

8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane (PubChem CID 102202187) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane
PubChem CID102202187
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane
SMILESC(Sc1ccc2ccccc2c1)=C1CCC2(CC1)OCCO2
InChIInChI=1S/C19H20O2S/c1-2-4-17-13-18(6-5-16(17)3-1)22-14-15-7-9-19(10-8-15)20-11-12-21-19/h1-6,13-14H,7-12H2
InChIKeyMOFGCTLCCWTRMT-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1,1-dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 16758561
1,1-Dibutoxy-3-naphthalen-2-ylsulfanylpropan-2-ol
CID 6636403
(4R,4aS,6R,7S,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-7-naphthalen-2-ylsulfanyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 102494036
8-[(4-Methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 86052722
8-[Deuterio-(4-methylphenyl)sulfanylmethylidene]-1,4-dioxaspiro[4.5]decane
CID 102573495
3-Methyl-3-(naphthalen-2-ylsulfanylmethyl)-1,2,5-trioxaspiro[5.11]heptadecane
CID 11718897
4-Ethyl-2,2-dimethyl-4-(3-naphthalen-2-ylsulfanylphenyl)-1,3-dioxolane
CID 19883614
[(1R)-1-[(4R,5R)-2,2-dimethyl-5-[(1R)-1-methylsulfonyloxy-2-naphthalen-2-ylsulfanylethyl]-1,3-dioxolan-4-yl]-2-naphthalen-2-ylsulfanylethyl] methanesulfonate
CID 53788708
(1R)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-naphthalen-2-ylsulfanylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-naphthalen-2-ylsulfanylethanol
CID 53986520
4-methyl-7'-methylsulfanylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-naphthalene]
CID 57318585
2-[3-(1,3-Dioxolan-2-ylsulfanyl)naphthalen-2-yl]sulfanyl-1,3-dioxolane
CID 68012315
2-(2-Cyclopentyloxypropylsulfanyl)naphthalene
CID 71174962

Frequently Asked Questions

What is the IUPAC name of 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane (CID 102202187) is 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane is C(Sc1ccc2ccccc2c1)=C1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane?
The InChIKey is MOFGCTLCCWTRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-2-4-17-13-18(6-5-16(17)3-1)22-14-15-7-9-19(10-8-15)20-11-12-21-19/h1-6,13-14H,7-12H2.
What are the key properties of 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane?
8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane has a molecular weight of 312.43 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(naphthalen-2-ylsulfanylmethylidene)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 102202187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).