(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol

C13H21NO3S — CID 104521196

IUPAC(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1[nH]c(C(O)C2CCCCS2(=O)=O)c(C)c1C
InChIInChI=1S/C13H21NO3S/c1-8-9(2)12(14-10(8)3)13(15)11-6-4-5-7-18(11,16)17/h11,13-15H,4-7H2,1-3H3
InChIKeyBKPVQNAHUCTDQG-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.94
Rot. Bonds2

About (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol

(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol (PubChem CID 104521196) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
PubChem CID104521196
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1[nH]c(C(O)C2CCCCS2(=O)=O)c(C)c1C
InChIInChI=1S/C13H21NO3S/c1-8-9(2)12(14-10(8)3)13(15)11-6-4-5-7-18(11,16)17/h11,13-15H,4-7H2,1-3H3
InChIKeyBKPVQNAHUCTDQG-UHFFFAOYSA-N
XLogP1.94
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(1,1-dioxothian-2-yl)-(1H-pyrrol-2-yl)methanol
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(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
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1-(1,1-dioxothian-2-yl)-2-methylbutan-1-ol
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(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
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oxan-3-yl-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol
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1-(1,1-dioxothian-2-yl)prop-2-yn-1-ol
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(1,1-dioxothian-2-yl)-[2-(trifluoromethyl)phenyl]methanol
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[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115834953
2-cyclobutyl-1-(1,1-dioxothian-2-yl)ethanol
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3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1,1-dioxothian-2-yl)methanol
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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol?
The IUPAC name of (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol (CID 104521196) is (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol?
The canonical SMILES for (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol is Cc1[nH]c(C(O)C2CCCCS2(=O)=O)c(C)c1C.
What is the InChIKey of (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol?
The InChIKey is BKPVQNAHUCTDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8-9(2)12(14-10(8)3)13(15)11-6-4-5-7-18(11,16)17/h11,13-15H,4-7H2,1-3H3.
What are the key properties of (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol?
(1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol has a molecular weight of 271.38 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methanol is sourced from PubChem (CID 104521196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).