1,3-dichlorobenzene;2-ethylnonanethioic S-acid

C17H26Cl2OS — CID 157216312

IUPAC1,3-dichlorobenzene;2-ethylnonanethioic S-acid
SMILESCCCCCCCC(CC)C(=O)S.Clc1cccc(Cl)c1
InChIInChI=1S/C11H22OS.C6H4Cl2/c1-3-5-6-7-8-9-10(4-2)11(12)13;7-5-2-1-3-6(8)4-5/h10H,3-9H2,1-2H3,(H,12,13);1-4H
InChIKeyASLNZKGRQHJMKI-UHFFFAOYSA-N
MW349.37 g/mol
LogP6.82
Rot. Bonds8

About 1,3-dichlorobenzene;2-ethylnonanethioic S-acid

1,3-dichlorobenzene;2-ethylnonanethioic S-acid (PubChem CID 157216312) has the molecular formula C17H26Cl2OS and a molecular weight of 349.37 g/mol. Its IUPAC name is 1,3-dichlorobenzene;2-ethylnonanethioic S-acid.

Molecular Properties

Compound Name1,3-dichlorobenzene;2-ethylnonanethioic S-acid
PubChem CID157216312
Molecular FormulaC17H26Cl2OS
Molecular Weight349.37 g/mol
Exact Mass348.11
IUPAC Name1,3-dichlorobenzene;2-ethylnonanethioic S-acid
SMILESCCCCCCCC(CC)C(=O)S.Clc1cccc(Cl)c1
InChIInChI=1S/C11H22OS.C6H4Cl2/c1-3-5-6-7-8-9-10(4-2)11(12)13;7-5-2-1-3-6(8)4-5/h10H,3-9H2,1-2H3,(H,12,13);1-4H
InChIKeyASLNZKGRQHJMKI-UHFFFAOYSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.37
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;2-ethylnonanethioic S-acid?
The IUPAC name of 1,3-dichlorobenzene;2-ethylnonanethioic S-acid (CID 157216312) is 1,3-dichlorobenzene;2-ethylnonanethioic S-acid.
What is the SMILES notation for 1,3-dichlorobenzene;2-ethylnonanethioic S-acid?
The canonical SMILES for 1,3-dichlorobenzene;2-ethylnonanethioic S-acid is CCCCCCCC(CC)C(=O)S.Clc1cccc(Cl)c1.
What is the InChIKey of 1,3-dichlorobenzene;2-ethylnonanethioic S-acid?
The InChIKey is ASLNZKGRQHJMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS.C6H4Cl2/c1-3-5-6-7-8-9-10(4-2)11(12)13;7-5-2-1-3-6(8)4-5/h10H,3-9H2,1-2H3,(H,12,13);1-4H.
What are the key properties of 1,3-dichlorobenzene;2-ethylnonanethioic S-acid?
1,3-dichlorobenzene;2-ethylnonanethioic S-acid has a molecular weight of 349.37 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichlorobenzene;2-ethylnonanethioic S-acid is sourced from PubChem (CID 157216312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).