O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate

C19H27BrO2S2 — CID 11339433

IUPACO-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate
SMILESCCCCCCC(CCC(=O)c1ccc(Br)cc1)SC(=S)OCC
InChIInChI=1S/C19H27BrO2S2/c1-3-5-6-7-8-17(24-19(23)22-4-2)13-14-18(21)15-9-11-16(20)12-10-15/h9-12,17H,3-8,13-14H2,1-2H3
InChIKeyDJFNHKOLNCIWMT-UHFFFAOYSA-N
MW431.46 g/mol
LogP6.81
Rot. Bonds11

About O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate

O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate (PubChem CID 11339433) has the molecular formula C19H27BrO2S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate
PubChem CID11339433
Molecular FormulaC19H27BrO2S2
Molecular Weight431.46 g/mol
Exact Mass430.06
IUPAC NameO-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate
SMILESCCCCCCC(CCC(=O)c1ccc(Br)cc1)SC(=S)OCC
InChIInChI=1S/C19H27BrO2S2/c1-3-5-6-7-8-17(24-19(23)22-4-2)13-14-18(21)15-9-11-16(20)12-10-15/h9-12,17H,3-8,13-14H2,1-2H3
InChIKeyDJFNHKOLNCIWMT-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 69172735

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate (CID 11339433) is O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate is CCCCCCC(CCC(=O)c1ccc(Br)cc1)SC(=S)OCC.
What is the InChIKey of O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate?
The InChIKey is DJFNHKOLNCIWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrO2S2/c1-3-5-6-7-8-17(24-19(23)22-4-2)13-14-18(21)15-9-11-16(20)12-10-15/h9-12,17H,3-8,13-14H2,1-2H3.
What are the key properties of O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate?
O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate has a molecular weight of 431.46 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-(4-bromophenyl)-1-oxodecan-4-yl]sulfanylmethanethioate is sourced from PubChem (CID 11339433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).