(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine

C7H14FNO2S — CID 105449128

IUPAC(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
SMILESCC1(CN)CCS(=O)(=O)CC1F
InChIInChI=1S/C7H14FNO2S/c1-7(5-9)2-3-12(10,11)4-6(7)8/h6H,2-5,9H2,1H3
InChIKeyJFCVLVOBRUVNKJ-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.11
Rot. Bonds1

About (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine

(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine (PubChem CID 105449128) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine.

Molecular Properties

Compound Name(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
PubChem CID105449128
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC Name(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine
SMILESCC1(CN)CCS(=O)(=O)CC1F
InChIInChI=1S/C7H14FNO2S/c1-7(5-9)2-3-12(10,11)4-6(7)8/h6H,2-5,9H2,1H3
InChIKeyJFCVLVOBRUVNKJ-UHFFFAOYSA-N
XLogP0.11
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Aminomethyl)-4-methyl-1lambda6-thiane-1,1-dione hydrochloride
CID 137964749
(3-Fluoro-1,1-dioxothian-3-yl)methanamine
CID 84022422
(4-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84022423
2-(4-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84666245
4-(Aminomethyl)-4-methyl-1lambda6-thiane-1,1-dione
CID 84767493
(3-Fluoro-1,1-dioxothian-4-yl)methanamine
CID 84768421
2-(3-Fluoro-1,1-dioxothian-4-yl)ethanamine
CID 84773581
[3-(Fluoromethyl)-1,1-dioxothian-3-yl]methanamine
CID 84773583
[4-(Fluoromethyl)-1,1-dioxothian-4-yl]methanamine
CID 84773584
(3,3-Difluoro-1,1-dioxothian-4-yl)methanamine
CID 84775226
(1,1-Dioxothian-4-yl)-fluoromethanamine
CID 105439422
(4-Fluoro-3-methyl-1,1-dioxothian-3-yl)methanamine
CID 105449127

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine?
The IUPAC name of (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine (CID 105449128) is (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine.
What is the SMILES notation for (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine?
The canonical SMILES for (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine is CC1(CN)CCS(=O)(=O)CC1F.
What is the InChIKey of (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine?
The InChIKey is JFCVLVOBRUVNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c1-7(5-9)2-3-12(10,11)4-6(7)8/h6H,2-5,9H2,1H3.
What are the key properties of (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine?
(3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine has a molecular weight of 195.26 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methyl-1,1-dioxothian-4-yl)methanamine is sourced from PubChem (CID 105449128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).