9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane

C14H18O2S — CID 15122647

IUPAC9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(SCC2CCCC23OCCO3)cc1
InChIInChI=1S/C14H18O2S/c1-2-6-13(7-3-1)17-11-12-5-4-8-14(12)15-9-10-16-14/h1-3,6-7,12H,4-5,8-11H2
InChIKeySBGUVDHGSRSSHF-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.32
Rot. Bonds3

About 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane

9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane (PubChem CID 15122647) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
PubChem CID15122647
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
SMILESc1ccc(SCC2CCCC23OCCO3)cc1
InChIInChI=1S/C14H18O2S/c1-2-6-13(7-3-1)17-11-12-5-4-8-14(12)15-9-10-16-14/h1-3,6-7,12H,4-5,8-11H2
InChIKeySBGUVDHGSRSSHF-UHFFFAOYSA-N
XLogP3.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 85353102
8-(Benzenesulfinyl)-1,4-dioxaspiro[4.4]nonane
CID 13479852
8-(2-Phenylsulfanylethenylidene)-1,4-dioxaspiro[4.5]decane
CID 86208240
(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
3-Methyl-2-(phenylsulfanylmethyl)oxolan-2-ol
CID 10585253
(4R)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1,3-dioxolane
CID 10977116
1,4-Dioxaspiro[4.5]dec-8-YL phenyl sulfide
CID 14469714
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-6-phenylsulfanyl-3,4-dihydro-2H-pyran
CID 16119967
(7S)-7-Methyl-7-[(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.4]nonane
CID 71418403
(3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyl-2-phenylsulfanyloxolane
CID 134970894

Frequently Asked Questions

What is the IUPAC name of 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane (CID 15122647) is 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane is c1ccc(SCC2CCCC23OCCO3)cc1.
What is the InChIKey of 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane?
The InChIKey is SBGUVDHGSRSSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-6-13(7-3-1)17-11-12-5-4-8-14(12)15-9-10-16-14/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane?
9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane has a molecular weight of 250.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 15122647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).