bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate

C21H30O4S2 — CID 58846464

IUPACbis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
SMILESCC(C)CCOC(=O)CC(SC(=S)c1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C21H30O4S2/c1-15(2)10-12-24-19(22)14-18(20(23)25-13-11-16(3)4)27-21(26)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3
InChIKeyINFKAZWEUBZTCH-UHFFFAOYSA-N
MW410.60 g/mol
LogP5.03
Rot. Bonds11

About bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate

bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate (PubChem CID 58846464) has the molecular formula C21H30O4S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
PubChem CID58846464
Molecular FormulaC21H30O4S2
Molecular Weight410.60 g/mol
Exact Mass410.16
IUPAC Namebis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
SMILESCC(C)CCOC(=O)CC(SC(=S)c1ccccc1)C(=O)OCCC(C)C
InChIInChI=1S/C21H30O4S2/c1-15(2)10-12-24-19(22)14-18(20(23)25-13-11-16(3)4)27-21(26)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3
InChIKeyINFKAZWEUBZTCH-UHFFFAOYSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 2-phenylacetate
CID 7600
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 21028529
4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471
3-methylbutyl 2-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179783
3-methylbutyl N-phenylcarbamate
CID 69480810
bis(6-methylheptyl) 2-phenylbutanedioate
CID 175247194

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate?
The IUPAC name of bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate (CID 58846464) is bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate is CC(C)CCOC(=O)CC(SC(=S)c1ccccc1)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate?
The InChIKey is INFKAZWEUBZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4S2/c1-15(2)10-12-24-19(22)14-18(20(23)25-13-11-16(3)4)27-21(26)17-8-6-5-7-9-17/h5-9,15-16,18H,10-14H2,1-4H3.
What are the key properties of bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate?
bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate has a molecular weight of 410.60 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate is sourced from PubChem (CID 58846464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).