(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol

C7H12F2O3S — CID 105467498

IUPAC(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol
SMILESCC1(CO)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H12F2O3S/c1-6(4-10)2-3-13(11,12)5-7(6,8)9/h10H,2-5H2,1H3
InChIKeyKHABQPBFWRCZJX-UHFFFAOYSA-N
MW214.23 g/mol
LogP0.44
Rot. Bonds1

About (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol

(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol (PubChem CID 105467498) has the molecular formula C7H12F2O3S and a molecular weight of 214.23 g/mol. Its IUPAC name is (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol.

Molecular Properties

Compound Name(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol
PubChem CID105467498
Molecular FormulaC7H12F2O3S
Molecular Weight214.23 g/mol
Exact Mass214.05
IUPAC Name(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol
SMILESCC1(CO)CCS(=O)(=O)CC1(F)F
InChIInChI=1S/C7H12F2O3S/c1-6(4-10)2-3-13(11,12)5-7(6,8)9/h10H,2-5H2,1H3
InChIKeyKHABQPBFWRCZJX-UHFFFAOYSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,3-Bis(trifluoromethyl)pentylsulfonyl]ethanol
CID 143625320
2-(4-Fluoro-1,1-dioxothian-4-yl)ethanol
CID 84666918
1-(1,1-Dioxothian-4-yl)-2,2,2-trifluoroethanol
CID 84695375
[4-(Fluoromethyl)-1,1-dioxothian-4-yl]methanol
CID 84773973
[4-(1,1-Difluoroethyl)thian-4-yl]methanol
CID 84774021
4-(Difluoromethyl)-4-(hydroxymethyl)-1lambda6-thiane-1,1-dione
CID 84783399
[4-(1,1-Difluoroethyl)-1,1-dioxothian-4-yl]methanol
CID 84792195
(3-Fluoro-1,1-dioxothian-4-yl)methanol
CID 105439987
(3-Fluoro-4-methyl-1,1-dioxothian-4-yl)methanol
CID 105449902
(4-Fluoro-3-methyl-1,1-dioxothian-3-yl)methanol
CID 105449903
2-(3-Fluoro-1,1-dioxothian-4-yl)ethanol
CID 105449904
2-(1,1-Dioxothian-4-yl)-2-fluoroethanol
CID 105449908

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol?
The IUPAC name of (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol (CID 105467498) is (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol.
What is the SMILES notation for (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol?
The canonical SMILES for (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol is CC1(CO)CCS(=O)(=O)CC1(F)F.
What is the InChIKey of (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol?
The InChIKey is KHABQPBFWRCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O3S/c1-6(4-10)2-3-13(11,12)5-7(6,8)9/h10H,2-5H2,1H3.
What are the key properties of (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol?
(3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol has a molecular weight of 214.23 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-4-methyl-1,1-dioxothian-4-yl)methanol is sourced from PubChem (CID 105467498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).