1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]

C16H20O2S — CID 90885288

IUPAC1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
SMILESCSc1cccc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C16H20O2S/c1-19-14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)17-7-8-18-16/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyJTECHUGQIYYQLJ-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.59
Rot. Bonds2

About 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]

1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] (PubChem CID 90885288) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane].

Molecular Properties

Compound Name1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
PubChem CID90885288
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
SMILESCSc1cccc(C23CCC4(CC2C3)OCCO4)c1
InChIInChI=1S/C16H20O2S/c1-19-14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)17-7-8-18-16/h2-4,9,13H,5-8,10-11H2,1H3
InChIKeyJTECHUGQIYYQLJ-UHFFFAOYSA-N
XLogP3.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
1'-Phenylspiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 20610107
2-Hexyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 22042373
1'-(3-Methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 91562191
8-(3-Methylsulfanylphenyl)-1,4-dioxaspiro[4.5]dec-7-ene
CID 91611005
8-Phenyl-8-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.5]decane
CID 140125847
2-Hexyl-2-[1-(1-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 140451177
Pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-lambda6-sulfane
CID 142209301
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 142673593
(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
CID 10893765
trimethyl-[(1S,6R,7S)-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)-7-phenylsulfanyl-7-bicyclo[4.1.0]heptanyl]silane
CID 10981697
7-[1-Methyl-1-(phenylsulfanyl)ethyl]-1,4-dioxaspiro[4.5]decane
CID 11130119

Frequently Asked Questions

What is the IUPAC name of 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The IUPAC name of 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] (CID 90885288) is 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane].
What is the SMILES notation for 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The canonical SMILES for 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] is CSc1cccc(C23CCC4(CC2C3)OCCO4)c1.
What is the InChIKey of 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
The InChIKey is JTECHUGQIYYQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-19-14-4-2-3-12(9-14)15-5-6-16(11-13(15)10-15)17-7-8-18-16/h2-4,9,13H,5-8,10-11H2,1H3.
What are the key properties of 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]?
1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] has a molecular weight of 276.40 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane] is sourced from PubChem (CID 90885288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).