2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane

C18H26O2S — CID 22042498

IUPAC2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C18H26O2S/c1-2-3-9-18(19-13-14-20-18)17(10-11-17)12-15-21-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3
InChIKeyWHZCMDFDOKKETF-UHFFFAOYSA-N
MW306.47 g/mol
LogP4.88
Rot. Bonds8

About 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane

2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (PubChem CID 22042498) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
PubChem CID22042498
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
SMILESCCCCC1(C2(CCSc3ccccc3)CC2)OCCO1
InChIInChI=1S/C18H26O2S/c1-2-3-9-18(19-13-14-20-18)17(10-11-17)12-15-21-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3
InChIKeyWHZCMDFDOKKETF-UHFFFAOYSA-N
XLogP4.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.88
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
(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-[(4S,5S)-2,2-dimethyl-5-(2-methyl-1-phenylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]prop-2-yn-1-ol
CID 11823373
2-[10-Methoxy-10-(phenylsulfanyl)decyl]-2-methyl-1,3-dioxolane
CID 13215969
2-Methyl-2-(2-methyl-2-phenylsulfanylpropyl)-1,3-dioxolane
CID 15122645
9-(Phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane
CID 15122647
(7S)-7-Methyl-7-[(phenylsulfanyl)methyl]-1,4-dioxaspiro[4.4]nonane
CID 71418403
8-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 134971579
(4R)-2,2-dimethyl-4-(4-methylphenyl)sulfanyl-1,3-dioxolane
CID 166448507
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
1,3-Dioxolane, 2-methyl-2-[3-(phenylthio)propyl]-
CID 9991809

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The IUPAC name of 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane (CID 22042498) is 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane.
What is the SMILES notation for 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The canonical SMILES for 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is CCCCC1(C2(CCSc3ccccc3)CC2)OCCO1.
What is the InChIKey of 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
The InChIKey is WHZCMDFDOKKETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2S/c1-2-3-9-18(19-13-14-20-18)17(10-11-17)12-15-21-16-7-5-4-6-8-16/h4-8H,2-3,9-15H2,1H3.
What are the key properties of 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane?
2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane has a molecular weight of 306.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane is sourced from PubChem (CID 22042498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).