bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol

C17H24O6S4 — CID 137365057

IUPACbis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.SCCCS
InChIInChI=1S/2C7H8O3S.C3H8S2/c2*1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3-5/h2*2-5H,1H3,(H,8,9,10);4-5H,1-3H2
InChIKeyZGWQQNXFVJBDQX-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.72
Rot. Bonds4

About bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol

bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol (PubChem CID 137365057) has the molecular formula C17H24O6S4 and a molecular weight of 452.64 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
PubChem CID137365057
Molecular FormulaC17H24O6S4
Molecular Weight452.64 g/mol
Exact Mass452.05
IUPAC Namebis(4-methylbenzenesulfonic acid);propane-1,3-dithiol
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.SCCCS
InChIInChI=1S/2C7H8O3S.C3H8S2/c2*1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3-5/h2*2-5H,1H3,(H,8,9,10);4-5H,1-3H2
InChIKeyZGWQQNXFVJBDQX-UHFFFAOYSA-N
XLogP3.72
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
CID 6330410
CID 6330410

Frequently Asked Questions

What is the IUPAC name of bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol?
The IUPAC name of bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol (CID 137365057) is bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol.
What is the SMILES notation for bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol?
The canonical SMILES for bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.SCCCS.
What is the InChIKey of bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol?
The InChIKey is ZGWQQNXFVJBDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O3S.C3H8S2/c2*1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3-5/h2*2-5H,1H3,(H,8,9,10);4-5H,1-3H2.
What are the key properties of bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol?
bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol has a molecular weight of 452.64 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonic acid);propane-1,3-dithiol is sourced from PubChem (CID 137365057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).