butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate

C15H29NS5 — CID 88694026

IUPACbutylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate
SMILESC=CCSC(=S)SCCCC.CCSC(=S)N(CC)CC
InChIInChI=1S/C8H14S3.C7H15NS2/c1-3-5-7-11-8(9)10-6-4-2;1-4-8(5-2)7(9)10-6-3/h4H,2-3,5-7H2,1H3;4-6H2,1-3H3
InChIKeyCKGBKNLXVXYAFL-UHFFFAOYSA-N
MW383.74 g/mol
LogP6.09
Rot. Bonds8

About butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate

butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate (PubChem CID 88694026) has the molecular formula C15H29NS5 and a molecular weight of 383.74 g/mol. Its IUPAC name is butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Namebutylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate
PubChem CID88694026
Molecular FormulaC15H29NS5
Molecular Weight383.74 g/mol
Exact Mass383.09
IUPAC Namebutylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate
SMILESC=CCSC(=S)SCCCC.CCSC(=S)N(CC)CC
InChIInChI=1S/C8H14S3.C7H15NS2/c1-3-5-7-11-8(9)10-6-4-2;1-4-8(5-2)7(9)10-6-3/h4H,2-3,5-7H2,1H3;4-6H2,1-3H3
InChIKeyCKGBKNLXVXYAFL-UHFFFAOYSA-N
XLogP6.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate?
The IUPAC name of butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate (CID 88694026) is butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate is C=CCSC(=S)SCCCC.CCSC(=S)N(CC)CC.
What is the InChIKey of butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate?
The InChIKey is CKGBKNLXVXYAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S3.C7H15NS2/c1-3-5-7-11-8(9)10-6-4-2;1-4-8(5-2)7(9)10-6-3/h4H,2-3,5-7H2,1H3;4-6H2,1-3H3.
What are the key properties of butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate?
butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate has a molecular weight of 383.74 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanyl(prop-2-enylsulfanyl)methanethione;ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 88694026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).