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

C18H24O2S — CID 134876254

IUPAC(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
SMILESC=C(C)[C@@H]1CC(Sc2ccccc2)C(C)C2(C1)OCCO2
InChIInChI=1S/C18H24O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,14-15,17H,1,9-12H2,2-3H3/t14?,15-,17?/m1/s1
InChIKeyXRZBLUMOBOYTFT-ISXOHVOVSA-N
MW304.45 g/mol
LogP4.51
Rot. Bonds3

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

(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane (PubChem CID 134876254) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
PubChem CID134876254
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
SMILESC=C(C)[C@@H]1CC(Sc2ccccc2)C(C)C2(C1)OCCO2
InChIInChI=1S/C18H24O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,14-15,17H,1,9-12H2,2-3H3/t14?,15-,17?/m1/s1
InChIKeyXRZBLUMOBOYTFT-ISXOHVOVSA-N
XLogP4.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
(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
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
9-(3-Phenylsulfanylpropyl)-1,4-dioxaspiro[4.4]nonane
CID 11129631
(5R)-2,2,4,4-tetramethyl-5-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-1,3-dioxolane
CID 11186293
17'-Phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
CID 11211816
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
7-(Benzenesulfonyl)-6,8,8-trimethyl-1,4-dioxaspiro[4.5]decane
CID 20653358
1,1-(Ethylenedioxy)-2-methyl-3-(phenylsulfonyl)-cyclohexane
CID 21999137
2-Hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 22042373

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]decane?
The IUPAC name of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane (CID 134876254) is (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane 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]decane?
The InChIKey is XRZBLUMOBOYTFT-ISXOHVOVSA-N. The full InChI is InChI=1S/C18H24O2S/c1-13(2)15-11-17(21-16-7-5-4-6-8-16)14(3)18(12-15)19-9-10-20-18/h4-8,14-15,17H,1,9-12H2,2-3H3/t14?,15-,17?/m1/s1.
What are the key properties of (9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane?
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane has a molecular weight of 304.45 g/mol, XLogP of 4.51, 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]decane is sourced from PubChem (CID 134876254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).