heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate

C12H21NO2S3 — CID 43828197

IUPACheptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
SMILESCCCCCCCSC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S3/c1-2-3-4-5-6-8-17-12(16)13-11-7-9-18(14,15)10-11/h7H,2-6,8-10H2,1H3,(H,13,16)
InChIKeyHKJZCLXVZLLWRZ-UHFFFAOYSA-N
MW307.51 g/mol
LogP2.88
Rot. Bonds7

About heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate

heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate (PubChem CID 43828197) has the molecular formula C12H21NO2S3 and a molecular weight of 307.51 g/mol. Its IUPAC name is heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate.

Molecular Properties

Compound Nameheptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
PubChem CID43828197
Molecular FormulaC12H21NO2S3
Molecular Weight307.51 g/mol
Exact Mass307.07
IUPAC Nameheptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate
SMILESCCCCCCCSC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S3/c1-2-3-4-5-6-8-17-12(16)13-11-7-9-18(14,15)10-11/h7H,2-6,8-10H2,1H3,(H,13,16)
InChIKeyHKJZCLXVZLLWRZ-UHFFFAOYSA-N
XLogP2.88
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate?
The IUPAC name of heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate (CID 43828197) is heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate.
What is the SMILES notation for heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate?
The canonical SMILES for heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate is CCCCCCCSC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate?
The InChIKey is HKJZCLXVZLLWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S3/c1-2-3-4-5-6-8-17-12(16)13-11-7-9-18(14,15)10-11/h7H,2-6,8-10H2,1H3,(H,13,16).
What are the key properties of heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate?
heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate has a molecular weight of 307.51 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamodithioate is sourced from PubChem (CID 43828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).