benzenethiol;hexanedioic acid

C18H22O4S2 — CID 70583090

IUPACbenzenethiol;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C6H10O4.2C6H6S/c7-5(8)3-1-2-4-6(9)10;2*7-6-4-2-1-3-5-6/h1-4H2,(H,7,8)(H,9,10);2*1-5,7H
InChIKeyCAFQREGXNXRXNG-UHFFFAOYSA-N
MW366.50 g/mol
LogP4.67
Rot. Bonds5

About benzenethiol;hexanedioic acid

benzenethiol;hexanedioic acid (PubChem CID 70583090) has the molecular formula C18H22O4S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is benzenethiol;hexanedioic acid.

Molecular Properties

Compound Namebenzenethiol;hexanedioic acid
PubChem CID70583090
Molecular FormulaC18H22O4S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Namebenzenethiol;hexanedioic acid
SMILESO=C(O)CCCCC(=O)O.Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C6H10O4.2C6H6S/c7-5(8)3-1-2-4-6(9)10;2*7-6-4-2-1-3-5-6/h1-4H2,(H,7,8)(H,9,10);2*1-5,7H
InChIKeyCAFQREGXNXRXNG-UHFFFAOYSA-N
XLogP4.67
TPSA74.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decanedioic acid;phthalic acid
CID 67564124
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
6-oxo-6-(4-sulfanylanilino)hexanoic acid
CID 139939209
8-oxo-9-phenylnonanoic acid
CID 58119944
benzenethiol;2-sulfanylethanethioic S-acid
CID 87478474
pentanedioic acid;phenol
CID 160999244
15-phenylpentadecanoic acid
CID 2737151
pentanedioic acid;toluene
CID 159822689
5-anilinopentanoic acid
CID 28972030
9-phenoxynonanoic acid
CID 15887638
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of benzenethiol;hexanedioic acid?
The IUPAC name of benzenethiol;hexanedioic acid (CID 70583090) is benzenethiol;hexanedioic acid.
What is the SMILES notation for benzenethiol;hexanedioic acid?
The canonical SMILES for benzenethiol;hexanedioic acid is O=C(O)CCCCC(=O)O.Sc1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;hexanedioic acid?
The InChIKey is CAFQREGXNXRXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.2C6H6S/c7-5(8)3-1-2-4-6(9)10;2*7-6-4-2-1-3-5-6/h1-4H2,(H,7,8)(H,9,10);2*1-5,7H.
What are the key properties of benzenethiol;hexanedioic acid?
benzenethiol;hexanedioic acid has a molecular weight of 366.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;hexanedioic acid is sourced from PubChem (CID 70583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).