octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

C13H25NO2S3 — CID 3347206

IUPACoctyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCCCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S3/c1-2-3-4-5-6-7-9-18-13(17)14-12-8-10-19(15,16)11-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeyNEQIJRUEMNDUGY-UHFFFAOYSA-N
MW323.55 g/mol
LogP3.14
Rot. Bonds8

About octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate

octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (PubChem CID 3347206) has the molecular formula C13H25NO2S3 and a molecular weight of 323.55 g/mol. Its IUPAC name is octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.

Molecular Properties

Compound Nameoctyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
PubChem CID3347206
Molecular FormulaC13H25NO2S3
Molecular Weight323.55 g/mol
Exact Mass323.10
IUPAC Nameoctyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
SMILESCCCCCCCCSC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S3/c1-2-3-4-5-6-7-9-18-13(17)14-12-8-10-19(15,16)11-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeyNEQIJRUEMNDUGY-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 53.14
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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Related Compounds

propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
(3S)-3-dodecylsulfanylthiolane 1,1-dioxide
CID 98143387
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
CID 7178311
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide
CID 98116999
methyl 4-[[(3R)-1,1-dioxothiolan-3-yl]carbamothioylsulfanylmethyl]benzoate
CID 7174131
N-(1,1-dioxothiolan-3-yl)-2-ethylsulfanylpropanamide
CID 47135984
butyl N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 40507251
hexyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 61304492

Frequently Asked Questions

What is the IUPAC name of octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The IUPAC name of octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate (CID 3347206) is octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate.
What is the SMILES notation for octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The canonical SMILES for octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is CCCCCCCCSC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
The InChIKey is NEQIJRUEMNDUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S3/c1-2-3-4-5-6-7-9-18-13(17)14-12-8-10-19(15,16)11-12/h12H,2-11H2,1H3,(H,14,17).
What are the key properties of octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate?
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate has a molecular weight of 323.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate is sourced from PubChem (CID 3347206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).