oct-1-en-3-yl N,N-dimethylcarbamodithioate

C11H21NS2 — CID 24977376

IUPACoct-1-en-3-yl N,N-dimethylcarbamodithioate
SMILESC=CC(CCCCC)SC(=S)N(C)C
InChIInChI=1S/C11H21NS2/c1-5-7-8-9-10(6-2)14-11(13)12(3)4/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyMBPGDJMKZNEWDL-UHFFFAOYSA-N
MW231.43 g/mol
LogP3.70
Rot. Bonds6

About oct-1-en-3-yl N,N-dimethylcarbamodithioate

oct-1-en-3-yl N,N-dimethylcarbamodithioate (PubChem CID 24977376) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is oct-1-en-3-yl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Nameoct-1-en-3-yl N,N-dimethylcarbamodithioate
PubChem CID24977376
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Nameoct-1-en-3-yl N,N-dimethylcarbamodithioate
SMILESC=CC(CCCCC)SC(=S)N(C)C
InChIInChI=1S/C11H21NS2/c1-5-7-8-9-10(6-2)14-11(13)12(3)4/h6,10H,2,5,7-9H2,1,3-4H3
InChIKeyMBPGDJMKZNEWDL-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl N,N-dimethylcarbamodithioate?
The IUPAC name of oct-1-en-3-yl N,N-dimethylcarbamodithioate (CID 24977376) is oct-1-en-3-yl N,N-dimethylcarbamodithioate.
What is the SMILES notation for oct-1-en-3-yl N,N-dimethylcarbamodithioate?
The canonical SMILES for oct-1-en-3-yl N,N-dimethylcarbamodithioate is C=CC(CCCCC)SC(=S)N(C)C.
What is the InChIKey of oct-1-en-3-yl N,N-dimethylcarbamodithioate?
The InChIKey is MBPGDJMKZNEWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS2/c1-5-7-8-9-10(6-2)14-11(13)12(3)4/h6,10H,2,5,7-9H2,1,3-4H3.
What are the key properties of oct-1-en-3-yl N,N-dimethylcarbamodithioate?
oct-1-en-3-yl N,N-dimethylcarbamodithioate has a molecular weight of 231.43 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 24977376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).