prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate

C8H13NO2S2 — CID 15156766

IUPACprop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate
SMILESC#CCSC(=S)NCC(OC)OC
InChIInChI=1S/C8H13NO2S2/c1-4-5-13-8(12)9-6-7(10-2)11-3/h1,7H,5-6H2,2-3H3,(H,9,12)
InChIKeyWADBHRQILDORPN-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.85
Rot. Bonds5

About prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate

prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate (PubChem CID 15156766) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate
PubChem CID15156766
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Nameprop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate
SMILESC#CCSC(=S)NCC(OC)OC
InChIInChI=1S/C8H13NO2S2/c1-4-5-13-8(12)9-6-7(10-2)11-3/h1,7H,5-6H2,2-3H3,(H,9,12)
InChIKeyWADBHRQILDORPN-UHFFFAOYSA-N
XLogP0.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxyethylcarbamic acid
CID 18938836
prop-2-ynyl N-hydroxy-N-methylcarbamodithioate
CID 54381239
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
3-(2,2-dimethoxyethyl)-1,1-dimethylurea
CID 79153179
2-methylpropyl N-(2-methylpropyl)carbamodithioate;zinc
CID 137373020
N'-(2,2-dimethoxyethyl)-N-ethyloxamide
CID 44997787
N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine
CID 63998290
N-[dihydroxy(methyl)-λ4-sulfanyl]-2,2-dimethoxyethanamine
CID 143635206
1-methyl-3-(2-prop-2-ynylsulfanylethyl)thiourea
CID 131206851
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
(2R)-2-amino-N-(2,2-dimethoxyethyl)propanamide
CID 78973572
methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate
CID 54531494

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate?
The IUPAC name of prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate (CID 15156766) is prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate.
What is the SMILES notation for prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate?
The canonical SMILES for prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate is C#CCSC(=S)NCC(OC)OC.
What is the InChIKey of prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate?
The InChIKey is WADBHRQILDORPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-4-5-13-8(12)9-6-7(10-2)11-3/h1,7H,5-6H2,2-3H3,(H,9,12).
What are the key properties of prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate?
prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate has a molecular weight of 219.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(2,2-dimethoxyethyl)carbamodithioate is sourced from PubChem (CID 15156766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).