benzoic acid;dithiane

C18H20O4S2 — CID 155299134

IUPACbenzoic acid;dithiane
SMILESC1CCSSC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C4H8S2/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);1-4H2
InChIKeyMANHXRFXOWJMJY-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.93
Rot. Bonds2

About benzoic acid;dithiane

benzoic acid;dithiane (PubChem CID 155299134) has the molecular formula C18H20O4S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is benzoic acid;dithiane.

Molecular Properties

Compound Namebenzoic acid;dithiane
PubChem CID155299134
Molecular FormulaC18H20O4S2
Molecular Weight364.49 g/mol
Exact Mass364.08
IUPAC Namebenzoic acid;dithiane
SMILESC1CCSSC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.C4H8S2/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);1-4H2
InChIKeyMANHXRFXOWJMJY-UHFFFAOYSA-N
XLogP4.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;dithiane?
The IUPAC name of benzoic acid;dithiane (CID 155299134) is benzoic acid;dithiane.
What is the SMILES notation for benzoic acid;dithiane?
The canonical SMILES for benzoic acid;dithiane is C1CCSSC1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;dithiane?
The InChIKey is MANHXRFXOWJMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.C4H8S2/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h2*1-5H,(H,8,9);1-4H2.
What are the key properties of benzoic acid;dithiane?
benzoic acid;dithiane has a molecular weight of 364.49 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;dithiane is sourced from PubChem (CID 155299134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).