N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine

C9H17F2NO3S — CID 103082697

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCCOCC(F)F)C1
InChIInChI=1S/C9H17F2NO3S/c10-9(11)6-15-4-3-12-8-2-1-5-16(13,14)7-8/h8-9,12H,1-7H2
InChIKeyQRZZPJFZGLBUHN-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.43
Rot. Bonds6

About N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine

N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine (PubChem CID 103082697) has the molecular formula C9H17F2NO3S and a molecular weight of 257.30 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
PubChem CID103082697
Molecular FormulaC9H17F2NO3S
Molecular Weight257.30 g/mol
Exact Mass257.09
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCCOCC(F)F)C1
InChIInChI=1S/C9H17F2NO3S/c10-9(11)6-15-4-3-12-8-2-1-5-16(13,14)7-8/h8-9,12H,1-7H2
InChIKeyQRZZPJFZGLBUHN-UHFFFAOYSA-N
XLogP0.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
CID 114472310
N-[2-(2-ethylhexoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 55092912
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
1-(2-butoxyethoxy)-3-[(1,1-dioxothian-3-yl)amino]propan-2-ol
CID 63922339
methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
N-[2-(2,2-difluoroethoxy)ethyl]-3-methylcyclopentan-1-amine
CID 103081083
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
2-[(1,1-dioxothian-3-yl)amino]ethanesulfonamide
CID 63911062
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine (CID 103082697) is N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCCOCC(F)F)C1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is QRZZPJFZGLBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3S/c10-9(11)6-15-4-3-12-8-2-1-5-16(13,14)7-8/h8-9,12H,1-7H2.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 257.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 103082697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).