(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol

C12H14F2O3S — CID 82823031

IUPAC(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCc1ccc(F)c(C(O)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C12H14F2O3S/c1-7-2-3-9(13)10(11(7)14)12(15)8-4-5-18(16,17)6-8/h2-3,8,12,15H,4-6H2,1H3
InChIKeyRTDZMLWPNPCEDU-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.74
Rot. Bonds2

About (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol

(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 82823031) has the molecular formula C12H14F2O3S and a molecular weight of 276.30 g/mol. Its IUPAC name is (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID82823031
Molecular FormulaC12H14F2O3S
Molecular Weight276.30 g/mol
Exact Mass276.06
IUPAC Name(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCc1ccc(F)c(C(O)C2CCS(=O)(=O)C2)c1F
InChIInChI=1S/C12H14F2O3S/c1-7-2-3-9(13)10(11(7)14)12(15)8-4-5-18(16,17)6-8/h2-3,8,12,15H,4-6H2,1H3
InChIKeyRTDZMLWPNPCEDU-UHFFFAOYSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904360
cyclopropyl-(2,3,6-trifluorophenyl)methanol
CID 139965789
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
(1,1-dioxothiolan-3-yl)-(5-fluoro-2-methylphenyl)methanamine
CID 115336531
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
(1,1-dioxothiolan-3-yl)-(5-fluoro-3-pyridinyl)methanol
CID 115336470
3-[bromo-(4-fluoro-2-methylphenyl)methyl]thiolane 1,1-dioxide
CID 55040190

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 82823031) is (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol is Cc1ccc(F)c(C(O)C2CCS(=O)(=O)C2)c1F.
What is the InChIKey of (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is RTDZMLWPNPCEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3S/c1-7-2-3-9(13)10(11(7)14)12(15)8-4-5-18(16,17)6-8/h2-3,8,12,15H,4-6H2,1H3.
What are the key properties of (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
(2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 276.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 82823031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).