bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate

C18H26O4S2 — CID 131983572

IUPACbis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
SMILESCC(C)(S)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)S
InChIInChI=1S/C18H26O4S2/c1-17(2,23)9-11-21-15(19)13-7-5-6-8-14(13)16(20)22-12-10-18(3,4)24/h5-8,23-24H,9-12H2,1-4H3
InChIKeyMUMYHBPEMKDDEN-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.20
Rot. Bonds8

About bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate

bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate (PubChem CID 131983572) has the molecular formula C18H26O4S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
PubChem CID131983572
Molecular FormulaC18H26O4S2
Molecular Weight370.54 g/mol
Exact Mass370.13
IUPAC Namebis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate
SMILESCC(C)(S)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)S
InChIInChI=1S/C18H26O4S2/c1-17(2,23)9-11-21-15(19)13-7-5-6-8-14(13)16(20)22-12-10-18(3,4)24/h5-8,23-24H,9-12H2,1-4H3
InChIKeyMUMYHBPEMKDDEN-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
bis(3,3,5-trimethylhexyl) benzene-1,2-dicarboxylate
CID 71346717
3,3-dimethylbutyl 2-fluoro-3-methylbenzoate
CID 81478597
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-(5-hydroxy-5-methylhexoxy)carbonylbenzoic acid
CID 54547139
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
2-(6-carboxy-6-methylheptoxy)carbonylbenzoic acid
CID 154405677
2-(8-carboxy-8-methylnonoxy)carbonylbenzoic acid
CID 156770973
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate (CID 131983572) is bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate is CC(C)(S)CCOC(=O)c1ccccc1C(=O)OCCC(C)(C)S.
What is the InChIKey of bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate?
The InChIKey is MUMYHBPEMKDDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4S2/c1-17(2,23)9-11-21-15(19)13-7-5-6-8-14(13)16(20)22-12-10-18(3,4)24/h5-8,23-24H,9-12H2,1-4H3.
What are the key properties of bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate?
bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate has a molecular weight of 370.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-3-sulfanylbutyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 131983572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).