(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine

C11H20BrNO3S — CID 97062829

IUPAC(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
SMILESC=C(Br)CN(CCCOC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H20BrNO3S/c1-10(12)8-13(5-3-6-16-2)11-4-7-17(14,15)9-11/h11H,1,3-9H2,2H3/t11-/m0/s1
InChIKeyVUQSIDDEJFATIH-NSHDSACASA-N
MW326.26 g/mol
LogP1.42
Rot. Bonds7

About (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine

(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine (PubChem CID 97062829) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
PubChem CID97062829
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC Name(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
SMILESC=C(Br)CN(CCCOC)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H20BrNO3S/c1-10(12)8-13(5-3-6-16-2)11-4-7-17(14,15)9-11/h11H,1,3-9H2,2H3/t11-/m0/s1
InChIKeyVUQSIDDEJFATIH-NSHDSACASA-N
XLogP1.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
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-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 71912012
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-methoxypropyl(methylsulfonyl)amino]acetamide
CID 113149470
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
2-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 60838544
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine (CID 97062829) is (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine is C=C(Br)CN(CCCOC)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is VUQSIDDEJFATIH-NSHDSACASA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-10(12)8-13(5-3-6-16-2)11-4-7-17(14,15)9-11/h11H,1,3-9H2,2H3/t11-/m0/s1.
What are the key properties of (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine?
(3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 326.26 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-bromoprop-2-enyl)-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 97062829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).