N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine

C12H21F2NO2S — CID 114223831

IUPACN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCCC(F)(F)C2)C1
InChIInChI=1S/C12H21F2NO2S/c13-12(14)5-1-3-10(7-12)8-15-11-4-2-6-18(16,17)9-11/h10-11,15H,1-9H2
InChIKeyNBHWVYGFNKBUHN-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.98
Rot. Bonds3

About N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine

N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 114223831) has the molecular formula C12H21F2NO2S and a molecular weight of 281.37 g/mol. Its IUPAC name is N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine
PubChem CID114223831
Molecular FormulaC12H21F2NO2S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC NameN-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCC2CCCC(F)(F)C2)C1
InChIInChI=1S/C12H21F2NO2S/c13-12(14)5-1-3-10(7-12)8-15-11-4-2-6-18(16,17)9-11/h10-11,15H,1-9H2
InChIKeyNBHWVYGFNKBUHN-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Thia-4-azaspiro[5.5]undecane, 1,1-dioxide
CID 71755714
cis-(1S,3R)-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 129429831
1,1-dioxo-N-[2-(trifluoromethyl)cyclohexyl]thiane-4-sulfonamide
CID 51133233
N-[(1,1-dioxothian-4-yl)methyl]-2-ethylcyclohexan-1-amine
CID 75500184
3-[(4,4-difluorocyclohexyl)methylsulfonyl]-N-methylpropan-1-amine
CID 70652457
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
CID 156508692
3-(2,2,2-Trifluoroethylsulfonylmethyl)piperidine
CID 160563827
3-Butan-2-yl-2-methyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269058
N-[3-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434425
N-[2-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434513
N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43434641
1,1-dioxo-N-[4-(trifluoromethyl)cyclohexyl]thian-4-amine
CID 43730474

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine (CID 114223831) is N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCC2CCCC(F)(F)C2)C1.
What is the InChIKey of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is NBHWVYGFNKBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2S/c13-12(14)5-1-3-10(7-12)8-15-11-4-2-6-18(16,17)9-11/h10-11,15H,1-9H2.
What are the key properties of N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 281.37 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 114223831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).