N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine

C8H14ClNO2S — CID 107899954

IUPACN-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NC/C=C/Cl)C1
InChIInChI=1S/C8H14ClNO2S/c9-4-2-5-10-8-3-1-6-13(11,12)7-8/h2,4,8,10H,1,3,5-7H2/b4-2+
InChIKeyDBAZZHTUXAKLEH-DUXPYHPUSA-N
MW223.72 g/mol
LogP0.91
Rot. Bonds3

About N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine

N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine (PubChem CID 107899954) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine
PubChem CID107899954
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NC/C=C/Cl)C1
InChIInChI=1S/C8H14ClNO2S/c9-4-2-5-10-8-3-1-6-13(11,12)7-8/h2,4,8,10H,1,3,5-7H2/b4-2+
InChIKeyDBAZZHTUXAKLEH-DUXPYHPUSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-prop-2-enylthian-4-amine
CID 43511414
N-(2-chloroprop-2-enyl)-1,1-dioxothian-4-amine
CID 60871661
1,1-dioxo-N-prop-2-enylthian-3-amine
CID 63909280
N-(2-chloroprop-2-enyl)-1,1-dioxothian-3-amine
CID 63923343
N-but-3-enyl-1,1-dioxothian-3-amine
CID 64314906
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thian-3-amine
CID 65709345
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-4-amine
CID 79167918
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothian-3-amine
CID 79168125
(E)-4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]but-2-en-1-amine
CID 81429557
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-4-amine
CID 81430413
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothian-3-amine
CID 81430558
(E)-4-chloro-N-(1-methylsulfonylpropan-2-yl)but-2-en-1-amine
CID 81430560

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine (CID 107899954) is N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NC/C=C/Cl)C1.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine?
The InChIKey is DBAZZHTUXAKLEH-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c9-4-2-5-10-8-3-1-6-13(11,12)7-8/h2,4,8,10H,1,3,5-7H2/b4-2+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine?
N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine has a molecular weight of 223.72 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 107899954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).