ethene;ethylcarbamodithioic acid

C9H19NS2 — CID 173340647

IUPACethene;ethylcarbamodithioic acid
SMILESC=C.C=C.C=C.CCNC(=S)S
InChIInChI=1S/C3H7NS2.3C2H4/c1-2-4-3(5)6;3*1-2/h2H2,1H3,(H2,4,5,6);3*1-2H2
InChIKeyNAXHHRJDEHWZMI-UHFFFAOYSA-N
MW205.39 g/mol
LogP3.22
Rot. Bonds1

About ethene;ethylcarbamodithioic acid

ethene;ethylcarbamodithioic acid (PubChem CID 173340647) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is ethene;ethylcarbamodithioic acid.

Molecular Properties

Compound Nameethene;ethylcarbamodithioic acid
PubChem CID173340647
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC Nameethene;ethylcarbamodithioic acid
SMILESC=C.C=C.C=C.CCNC(=S)S
InChIInChI=1S/C3H7NS2.3C2H4/c1-2-4-3(5)6;3*1-2/h2H2,1H3,(H2,4,5,6);3*1-2H2
InChIKeyNAXHHRJDEHWZMI-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;ethylcarbamodithioic acid?
The IUPAC name of ethene;ethylcarbamodithioic acid (CID 173340647) is ethene;ethylcarbamodithioic acid.
What is the SMILES notation for ethene;ethylcarbamodithioic acid?
The canonical SMILES for ethene;ethylcarbamodithioic acid is C=C.C=C.C=C.CCNC(=S)S.
What is the InChIKey of ethene;ethylcarbamodithioic acid?
The InChIKey is NAXHHRJDEHWZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2.3C2H4/c1-2-4-3(5)6;3*1-2/h2H2,1H3,(H2,4,5,6);3*1-2H2.
What are the key properties of ethene;ethylcarbamodithioic acid?
ethene;ethylcarbamodithioic acid has a molecular weight of 205.39 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethylcarbamodithioic acid is sourced from PubChem (CID 173340647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).