N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine

C10H19NO2S — CID 114472310

IUPACN-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
SMILESC=C(C)CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3
InChIKeyTZRBQEXZCIHNGI-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.12
Rot. Bonds4

About N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine

N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine (PubChem CID 114472310) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
PubChem CID114472310
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine
SMILESC=C(C)CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3
InChIKeyTZRBQEXZCIHNGI-UHFFFAOYSA-N
XLogP1.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1,1-dioxothian-3-yl)amino]propanoate
CID 63910873
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylbutanamide
CID 63923725
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
2-[(1,1-dioxothian-3-yl)amino]ethanesulfonamide
CID 63911062
N-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxothian-3-amine
CID 103082697
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7058904
N'-(1,1-dioxothiolan-3-yl)ethane-1,2-diamine
CID 2772236
methyl 4-[(1,1-dioxothian-3-yl)amino]-2-methylbut-2-enoate
CID 103251422
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine (CID 114472310) is N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine is C=C(C)CCNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine?
The InChIKey is TZRBQEXZCIHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2)5-6-11-10-4-3-7-14(12,13)8-10/h10-11H,1,3-8H2,2H3.
What are the key properties of N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine?
N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine has a molecular weight of 217.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-3-enyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 114472310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).