ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol

C8H18OS4 — CID 161031855

IUPACethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol
SMILESC.C=C(C)S.CC(=O)S.CC(=S)S
InChIInChI=1S/C3H6S.C2H4OS.C2H4S2.CH4/c1-3(2)4;2*1-2(3)4;/h4H,1H2,2H3;2*1H3,(H,3,4);1H4
InChIKeyTZSMAWBIABNGBC-UHFFFAOYSA-N
MW258.50 g/mol
LogP3.81
Rot. Bonds

About ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol

ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol (PubChem CID 161031855) has the molecular formula C8H18OS4 and a molecular weight of 258.50 g/mol. Its IUPAC name is ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol.

Molecular Properties

Compound Nameethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol
PubChem CID161031855
Molecular FormulaC8H18OS4
Molecular Weight258.50 g/mol
Exact Mass258.02
IUPAC Nameethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol
SMILESC.C=C(C)S.CC(=O)S.CC(=S)S
InChIInChI=1S/C3H6S.C2H4OS.C2H4S2.CH4/c1-3(2)4;2*1-2(3)4;/h4H,1H2,2H3;2*1H3,(H,3,4);1H4
InChIKeyTZSMAWBIABNGBC-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol?
The IUPAC name of ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol (CID 161031855) is ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol.
What is the SMILES notation for ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol?
The canonical SMILES for ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol is C.C=C(C)S.CC(=O)S.CC(=S)S.
What is the InChIKey of ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol?
The InChIKey is TZSMAWBIABNGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6S.C2H4OS.C2H4S2.CH4/c1-3(2)4;2*1-2(3)4;/h4H,1H2,2H3;2*1H3,(H,3,4);1H4.
What are the key properties of ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol?
ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol has a molecular weight of 258.50 g/mol, XLogP of 3.81, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanedithioic acid;ethanethioic S-acid;methane;prop-1-ene-2-thiol is sourced from PubChem (CID 161031855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).