N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine

C9H17NO3S — CID 135392293

IUPACN-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine
SMILESC=C(C)COCCNC1CS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-8(2)5-13-4-3-10-9-6-14(11,12)7-9/h9-10H,1,3-7H2,2H3
InChIKeyCKFCQGHEVIWXHG-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.03
Rot. Bonds6

About N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine

N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine (PubChem CID 135392293) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine
PubChem CID135392293
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine
SMILESC=C(C)COCCNC1CS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-8(2)5-13-4-3-10-9-6-14(11,12)7-9/h9-10H,1,3-7H2,2H3
InChIKeyCKFCQGHEVIWXHG-UHFFFAOYSA-N
XLogP-0.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylprop-2-enoxy)ethyl]oxetan-3-amine
CID 114465933
N-[2-(2-methylprop-2-enoxy)ethyl]spiro[4.5]decan-8-amine
CID 114817951
4,4-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]cycloheptan-1-amine
CID 114465917
2-[2-[(1,1-dioxothiolan-3-yl)amino]ethoxy]acetamide
CID 106236546
tert-butyl N-[4-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexyl]carbamate
CID 103949069
3-ethyl-N-[2-(2-methylprop-2-enoxy)ethyl]cyclohexan-1-amine
CID 115699234
trans-(1R,2R)-2-[2-(2-methylprop-2-enoxy)ethylamino]cyclopentan-1-ol
CID 102734200
3-(4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]cyclobutan-1-amine
CID 114465904
N-[2-(2-methylprop-2-enoxy)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 115894020
N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
CID 114472310
1,1-dioxo-N-(2-prop-2-enoxyethyl)thiolan-3-amine
CID 62572213
2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 102672561

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine (CID 135392293) is N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine is C=C(C)COCCNC1CS(=O)(=O)C1.
What is the InChIKey of N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine?
The InChIKey is CKFCQGHEVIWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(2)5-13-4-3-10-9-6-14(11,12)7-9/h9-10H,1,3-7H2,2H3.
What are the key properties of N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine?
N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine has a molecular weight of 219.31 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylprop-2-enoxy)ethyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 135392293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).