2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate

C8H14ClNS2 — CID 71752253

IUPAC2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=S)SCC(=C)Cl)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3/i1D3,2D3,4D2,5D2
InChIKeyXJCLWVXTCRQIDI-IZUSZFKNSA-N
MW233.86 g/mol
LogP3.10
Rot. Bonds6

About 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate

2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate (PubChem CID 71752253) has the molecular formula C8H14ClNS2 and a molecular weight of 233.86 g/mol. Its IUPAC name is 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate.

Molecular Properties

Compound Name2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
PubChem CID71752253
Molecular FormulaC8H14ClNS2
Molecular Weight233.86 g/mol
Exact Mass233.09
IUPAC Name2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate
SMILES[2H]C([2H])([2H])C([2H])([2H])N(C(=S)SCC(=C)Cl)C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3/i1D3,2D3,4D2,5D2
InChIKeyXJCLWVXTCRQIDI-IZUSZFKNSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.86
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate?
The IUPAC name of 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate (CID 71752253) is 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate.
What is the SMILES notation for 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate?
The canonical SMILES for 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate is [2H]C([2H])([2H])C([2H])([2H])N(C(=S)SCC(=C)Cl)C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate?
The InChIKey is XJCLWVXTCRQIDI-IZUSZFKNSA-N. The full InChI is InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3/i1D3,2D3,4D2,5D2.
What are the key properties of 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate?
2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate has a molecular weight of 233.86 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl N,N-bis(1,1,2,2,2-pentadeuterioethyl)carbamodithioate is sourced from PubChem (CID 71752253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).