carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene

C14H18O3S — CID 70566873

IUPACcarbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
SMILESCC1(C)CC1C=CSc1ccccc1.O=C(O)O
InChIInChI=1S/C13H16S.CH2O3/c1-13(2)10-11(13)8-9-14-12-6-4-3-5-7-12;2-1(3)4/h3-9,11H,10H2,1-2H3;(H2,2,3,4)
InChIKeyPVMRAESMCOABHQ-UHFFFAOYSA-N
MW266.36 g/mol
LogP4.56
Rot. Bonds3

About carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene

carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene (PubChem CID 70566873) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene.

Molecular Properties

Compound Namecarbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
PubChem CID70566873
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namecarbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
SMILESCC1(C)CC1C=CSc1ccccc1.O=C(O)O
InChIInChI=1S/C13H16S.CH2O3/c1-13(2)10-11(13)8-9-14-12-6-4-3-5-7-12;2-1(3)4/h3-9,11H,10H2,1-2H3;(H2,2,3,4)
InChIKeyPVMRAESMCOABHQ-UHFFFAOYSA-N
XLogP4.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene?
The IUPAC name of carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene (CID 70566873) is carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene.
What is the SMILES notation for carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene?
The canonical SMILES for carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene is CC1(C)CC1C=CSc1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene?
The InChIKey is PVMRAESMCOABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S.CH2O3/c1-13(2)10-11(13)8-9-14-12-6-4-3-5-7-12;2-1(3)4/h3-9,11H,10H2,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene?
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene has a molecular weight of 266.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene is sourced from PubChem (CID 70566873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).