(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene

C18H22O2S — CID 134936548

IUPAC(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=C(C)[C@@H]1CC(Sc2ccccc2)=C(C)C2(C1)OCCO2
InChIInChI=1S/C18H22O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1
InChIKeyPENLGMVNLOLFOD-OAHLLOKOSA-N
MW302.44 g/mol
LogP4.78
Rot. Bonds3

About (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene

(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene (PubChem CID 134936548) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene.

Molecular Properties

Compound Name(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
PubChem CID134936548
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
SMILESC=C(C)[C@@H]1CC(Sc2ccccc2)=C(C)C2(C1)OCCO2
InChIInChI=1S/C18H22O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1
InChIKeyPENLGMVNLOLFOD-OAHLLOKOSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
(1S,4R,5S)-5-methyl-2-phenylsulfanyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 12024161
8-(Benzenesulfonyl)-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213582
(4S,5R)-2,2-dimethyl-4-(phenylmethoxymethyl)-5-(phenylsulfanylmethyl)-1,3-dioxolane
CID 15032888
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
9'-Methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
CID 134832528
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
8-[1-(Benzenesulfinyl)ethylidene]-1,4-dioxaspiro[4.5]decane
CID 134978421
(4R)-2,2-dimethyl-4-(4-methylphenyl)sulfanyl-1,3-dioxolane
CID 166448507
[(Z)-3,3-diethoxy-4,4,4-trifluoro-1-phenylbut-1-en-2-yl]sulfanylbenzene
CID 100949765
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
CID 11186293

Frequently Asked Questions

What is the IUPAC name of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene?
The IUPAC name of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene (CID 134936548) is (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene.
What is the SMILES notation for (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene?
The canonical SMILES for (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene is C=C(C)[C@@H]1CC(Sc2ccccc2)=C(C)C2(C1)OCCO2.
What is the InChIKey of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene?
The InChIKey is PENLGMVNLOLFOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,15H,1,9-12H2,2-3H3/t15-/m1/s1.
What are the key properties of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene?
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene has a molecular weight of 302.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene is sourced from PubChem (CID 134936548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).