1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one

C17H10OS4 — CID 58705039

IUPAC1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one
SMILESO=C(C=C1Sc2ccccc2S1)C=C1Sc2ccccc2S1
InChIInChI=1S/C17H10OS4/c18-11(9-16-19-12-5-1-2-6-13(12)20-16)10-17-21-14-7-3-4-8-15(14)22-17/h1-10H
InChIKeyRACGYWSFHFQIMG-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.03
Rot. Bonds2

About 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one

1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one (PubChem CID 58705039) has the molecular formula C17H10OS4 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one
PubChem CID58705039
Molecular FormulaC17H10OS4
Molecular Weight358.53 g/mol
Exact Mass357.96
IUPAC Name1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one
SMILESO=C(C=C1Sc2ccccc2S1)C=C1Sc2ccccc2S1
InChIInChI=1S/C17H10OS4/c18-11(9-16-19-12-5-1-2-6-13(12)20-16)10-17-21-14-7-3-4-8-15(14)22-17/h1-10H
InChIKeyRACGYWSFHFQIMG-UHFFFAOYSA-N
XLogP6.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one?
The IUPAC name of 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one (CID 58705039) is 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one.
What is the SMILES notation for 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one?
The canonical SMILES for 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one is O=C(C=C1Sc2ccccc2S1)C=C1Sc2ccccc2S1.
What is the InChIKey of 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one?
The InChIKey is RACGYWSFHFQIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10OS4/c18-11(9-16-19-12-5-1-2-6-13(12)20-16)10-17-21-14-7-3-4-8-15(14)22-17/h1-10H.
What are the key properties of 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one?
1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one has a molecular weight of 358.53 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodithiol-2-ylidene)propan-2-one is sourced from PubChem (CID 58705039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).