(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol

C9H13NO3S — CID 64905807

IUPAC(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2cc[nH]c2)C1
InChIInChI=1S/C9H13NO3S/c11-9(7-1-3-10-5-7)8-2-4-14(12,13)6-8/h1,3,5,8-11H,2,4,6H2
InChIKeyPKVBLVQZZDAPSA-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.48
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol

(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol (PubChem CID 64905807) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
PubChem CID64905807
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2cc[nH]c2)C1
InChIInChI=1S/C9H13NO3S/c11-9(7-1-3-10-5-7)8-2-4-14(12,13)6-8/h1,3,5,8-11H,2,4,6H2
InChIKeyPKVBLVQZZDAPSA-UHFFFAOYSA-N
XLogP0.48
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-cyclopropyl(1H-pyrrol-3-yl)methanol
CID 141285307
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64906015
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
(1,1-dioxothiolan-3-yl)-(5-fluoro-3-pyridinyl)methanol
CID 115336470
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
CID 115050232
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol (CID 64905807) is (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol is O=S1(=O)CCC(C(O)c2cc[nH]c2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol?
The InChIKey is PKVBLVQZZDAPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c11-9(7-1-3-10-5-7)8-2-4-14(12,13)6-8/h1,3,5,8-11H,2,4,6H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol?
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol has a molecular weight of 215.27 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol is sourced from PubChem (CID 64905807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).