O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate

C10H8OS3 — CID 52987764

IUPACO-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate
SMILESC/C=C/C1=CC=C(OC=S)C(=S)C1=S
InChIInChI=1S/C10H8OS3/c1-2-3-7-4-5-8(11-6-12)10(14)9(7)13/h2-6H,1H3/b3-2+
InChIKeyAIQOPQLHNJRCLV-NSCUHMNNSA-N
MW240.37 g/mol
LogP3.10
Rot. Bonds3

About O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate

O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate (PubChem CID 52987764) has the molecular formula C10H8OS3 and a molecular weight of 240.37 g/mol. Its IUPAC name is O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate.

Molecular Properties

Compound NameO-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate
PubChem CID52987764
Molecular FormulaC10H8OS3
Molecular Weight240.37 g/mol
Exact Mass239.97
IUPAC NameO-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate
SMILESC/C=C/C1=CC=C(OC=S)C(=S)C1=S
InChIInChI=1S/C10H8OS3/c1-2-3-7-4-5-8(11-6-12)10(14)9(7)13/h2-6H,1H3/b3-2+
InChIKeyAIQOPQLHNJRCLV-NSCUHMNNSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate?
The IUPAC name of O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate (CID 52987764) is O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate.
What is the SMILES notation for O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate?
The canonical SMILES for O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate is C/C=C/C1=CC=C(OC=S)C(=S)C1=S.
What is the InChIKey of O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate?
The InChIKey is AIQOPQLHNJRCLV-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8OS3/c1-2-3-7-4-5-8(11-6-12)10(14)9(7)13/h2-6H,1H3/b3-2+.
What are the key properties of O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate?
O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate has a molecular weight of 240.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(E)-prop-1-enyl]-5,6-bis(sulfanylidene)cyclohexa-1,3-dien-1-yl] methanethioate is sourced from PubChem (CID 52987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).