2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid

C14H19BrO3S — CID 142625424

IUPAC2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid
SMILESCCc1cc(C(=O)S)c(Br)c(OCCOC)c1CC
InChIInChI=1S/C14H19BrO3S/c1-4-9-8-11(14(16)19)12(15)13(10(9)5-2)18-7-6-17-3/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyIQRVXRFMKFOOJN-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.67
Rot. Bonds7

About 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid

2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid (PubChem CID 142625424) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid
PubChem CID142625424
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Name2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid
SMILESCCc1cc(C(=O)S)c(Br)c(OCCOC)c1CC
InChIInChI=1S/C14H19BrO3S/c1-4-9-8-11(14(16)19)12(15)13(10(9)5-2)18-7-6-17-3/h8H,4-7H2,1-3H3,(H,16,19)
InChIKeyIQRVXRFMKFOOJN-UHFFFAOYSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,4-dibromo-3-(2-methoxyethoxy)benzoate
CID 14851212
2-bromo-4-ethylsulfonyl-3-(2-methoxyethoxy)benzoic acid
CID 14851228
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
5-ethyl-2-(2-methoxyethoxy)-1,3-dimethylbenzene
CID 174787766
methyl 2-bromo-3,4,5-tributoxybenzoate
CID 89142836
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
3-(chloromethyl)-2,5,6-triethyl-4-(2-methoxyethoxy)phenol
CID 19957703
S-ethyl 2-chloro-4-ethyl-3-(2-methoxyethoxy)benzenecarbothioate
CID 19981059
3-ethoxy-4,5-diethylbenzene-1,2-diol
CID 154435107
1-ethyl-4-(2-methoxyethoxy)-2,3-dimethylbenzene
CID 143169475
1,2-diethyl-3,4,5-trimethoxybenzene
CID 123966014
5-bromo-2-(3-methoxypropoxy)-3-methylbenzoic acid
CID 112620911

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid?
The IUPAC name of 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid (CID 142625424) is 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid.
What is the SMILES notation for 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid?
The canonical SMILES for 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid is CCc1cc(C(=O)S)c(Br)c(OCCOC)c1CC.
What is the InChIKey of 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid?
The InChIKey is IQRVXRFMKFOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-4-9-8-11(14(16)19)12(15)13(10(9)5-2)18-7-6-17-3/h8H,4-7H2,1-3H3,(H,16,19).
What are the key properties of 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid?
2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid has a molecular weight of 347.27 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-diethyl-3-(2-methoxyethoxy)benzenecarbothioic S-acid is sourced from PubChem (CID 142625424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).