4-(2-fluoropropyl)-1,1-dioxothian-3-ol

C8H15FO3S — CID 115026931

IUPAC4-(2-fluoropropyl)-1,1-dioxothian-3-ol
SMILESCC(F)CC1CCS(=O)(=O)CC1O
InChIInChI=1S/C8H15FO3S/c1-6(9)4-7-2-3-13(11,12)5-8(7)10/h6-8,10H,2-5H2,1H3
InChIKeyKLWDBKHAFKOHMQ-UHFFFAOYSA-N
MW210.27 g/mol
LogP0.53
Rot. Bonds2

About 4-(2-fluoropropyl)-1,1-dioxothian-3-ol

4-(2-fluoropropyl)-1,1-dioxothian-3-ol (PubChem CID 115026931) has the molecular formula C8H15FO3S and a molecular weight of 210.27 g/mol. Its IUPAC name is 4-(2-fluoropropyl)-1,1-dioxothian-3-ol.

Molecular Properties

Compound Name4-(2-fluoropropyl)-1,1-dioxothian-3-ol
PubChem CID115026931
Molecular FormulaC8H15FO3S
Molecular Weight210.27 g/mol
Exact Mass210.07
IUPAC Name4-(2-fluoropropyl)-1,1-dioxothian-3-ol
SMILESCC(F)CC1CCS(=O)(=O)CC1O
InChIInChI=1S/C8H15FO3S/c1-6(9)4-7-2-3-13(11,12)5-8(7)10/h6-8,10H,2-5H2,1H3
InChIKeyKLWDBKHAFKOHMQ-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoropropyl)-1,1-dioxothian-4-ol
CID 115026929
2-(3-hydroxy-1,1-dioxothian-4-yl)acetonitrile
CID 105443637
3,4-diethylthiane 1,1-dioxide
CID 89014095
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
CID 115707641
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]cycloheptan-1-ol
CID 62609025
2-(1,1-dioxothiolan-3-yl)-1-(4-propan-2-ylphenyl)ethanamine
CID 105144795
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
(3S,4S)-1,1-dioxothiolane-3,4-diol
CID 7059048
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropyl)-1,1-dioxothian-3-ol?
The IUPAC name of 4-(2-fluoropropyl)-1,1-dioxothian-3-ol (CID 115026931) is 4-(2-fluoropropyl)-1,1-dioxothian-3-ol.
What is the SMILES notation for 4-(2-fluoropropyl)-1,1-dioxothian-3-ol?
The canonical SMILES for 4-(2-fluoropropyl)-1,1-dioxothian-3-ol is CC(F)CC1CCS(=O)(=O)CC1O.
What is the InChIKey of 4-(2-fluoropropyl)-1,1-dioxothian-3-ol?
The InChIKey is KLWDBKHAFKOHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO3S/c1-6(9)4-7-2-3-13(11,12)5-8(7)10/h6-8,10H,2-5H2,1H3.
What are the key properties of 4-(2-fluoropropyl)-1,1-dioxothian-3-ol?
4-(2-fluoropropyl)-1,1-dioxothian-3-ol has a molecular weight of 210.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropyl)-1,1-dioxothian-3-ol is sourced from PubChem (CID 115026931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).