3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol

C15H15NO2S — CID 91054956

IUPAC3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(SCc2ccccccccc2)c(O)[nH]1
InChIInChI=1S/C15H15NO2S/c17-14-10-13(15(18)16-14)19-11-12-8-6-4-2-1-3-5-7-9-12/h1-10,16-18H,11H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7-,12-8+,12-9+
InChIKeyLAMHUNWZNBPJDC-JOURZZCFSA-N
MW273.36 g/mol
LogP3.84
Rot. Bonds3

About 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol

3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol (PubChem CID 91054956) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol
PubChem CID91054956
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol
SMILESOc1cc(SCc2ccccccccc2)c(O)[nH]1
InChIInChI=1S/C15H15NO2S/c17-14-10-13(15(18)16-14)19-11-12-8-6-4-2-1-3-5-7-9-12/h1-10,16-18H,11H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7-,12-8+,12-9+
InChIKeyLAMHUNWZNBPJDC-JOURZZCFSA-N
XLogP3.84
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5199420
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(3-amino-4-benzylsulfanylphenyl)methanol
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(4-benzylsulfanyl-3-bromophenyl)methanol
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(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
2-benzylsulfanyl-4-isocyanoaniline
CID 123441269
4-benzylsulfanyl-3-fluorobenzoic acid
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4-benzylsulfanyl-1H-pyrazol-5-amine
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2-benzylsulfanyl-5-chloro-1H-imidazole
CID 141002774

Frequently Asked Questions

What is the IUPAC name of 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol?
The IUPAC name of 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol (CID 91054956) is 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol is Oc1cc(SCc2ccccccccc2)c(O)[nH]1.
What is the InChIKey of 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol?
The InChIKey is LAMHUNWZNBPJDC-JOURZZCFSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-14-10-13(15(18)16-14)19-11-12-8-6-4-2-1-3-5-7-9-12/h1-10,16-18H,11H2/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7-,12-8+,12-9+.
What are the key properties of 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol?
3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol has a molecular weight of 273.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclodecapentaenylmethylsulfanyl)-1H-pyrrole-2,5-diol is sourced from PubChem (CID 91054956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).