17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]

C25H38O2S — CID 11211816

IUPAC17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
SMILESc1ccc(SC2C3CCCCCCCC4(CCCCCCC32)OCCO4)cc1
InChIInChI=1S/C25H38O2S/c1-2-9-15-22-23(24(22)28-21-13-7-6-8-14-21)16-10-3-5-12-18-25(17-11-4-1)26-19-20-27-25/h6-8,13-14,22-24H,1-5,9-12,15-20H2
InChIKeyIGODIXYODPOZEN-UHFFFAOYSA-N
MW402.64 g/mol
LogP7.22
Rot. Bonds2

About 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]

17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] (PubChem CID 11211816) has the molecular formula C25H38O2S and a molecular weight of 402.64 g/mol. Its IUPAC name is 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane].

Molecular Properties

Compound Name17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
PubChem CID11211816
Molecular FormulaC25H38O2S
Molecular Weight402.64 g/mol
Exact Mass402.26
IUPAC Name17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]
SMILESc1ccc(SC2C3CCCCCCCC4(CCCCCCC32)OCCO4)cc1
InChIInChI=1S/C25H38O2S/c1-2-9-15-22-23(24(22)28-21-13-7-6-8-14-21)16-10-3-5-12-18-25(17-11-4-1)26-19-20-27-25/h6-8,13-14,22-24H,1-5,9-12,15-20H2
InChIKeyIGODIXYODPOZEN-UHFFFAOYSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] 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
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
2-[10-(Benzenesulfinyl)-10-methoxydecyl]-2-methyl-1,3-dioxolane
CID 134879378
(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-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10447886
9-[(Z)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10470423
(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
CID 10660269
8-[1-(Benzenesulfonyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 10924957

Frequently Asked Questions

What is the IUPAC name of 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]?
The IUPAC name of 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] (CID 11211816) is 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane].
What is the SMILES notation for 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]?
The canonical SMILES for 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] is c1ccc(SC2C3CCCCCCCC4(CCCCCCC32)OCCO4)cc1.
What is the InChIKey of 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]?
The InChIKey is IGODIXYODPOZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2S/c1-2-9-15-22-23(24(22)28-21-13-7-6-8-14-21)16-10-3-5-12-18-25(17-11-4-1)26-19-20-27-25/h6-8,13-14,22-24H,1-5,9-12,15-20H2.
What are the key properties of 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane]?
17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] has a molecular weight of 402.64 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-phenylsulfanylspiro[1,3-dioxolane-2,8'-bicyclo[14.1.0]heptadecane] is sourced from PubChem (CID 11211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).