acetic acid;chlorobenzene;thiophene

C12H13ClO2S — CID 174583245

IUPACacetic acid;chlorobenzene;thiophene
SMILESCC(=O)O.Clc1ccccc1.c1ccsc1
InChIInChI=1S/C6H5Cl.C4H4S.C2H4O2/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2(3)4/h1-5H;1-4H;1H3,(H,3,4)
InChIKeyDOAOQEXPJOCRDD-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.18
Rot. Bonds

About acetic acid;chlorobenzene;thiophene

acetic acid;chlorobenzene;thiophene (PubChem CID 174583245) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is acetic acid;chlorobenzene;thiophene.

Molecular Properties

Compound Nameacetic acid;chlorobenzene;thiophene
PubChem CID174583245
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Nameacetic acid;chlorobenzene;thiophene
SMILESCC(=O)O.Clc1ccccc1.c1ccsc1
InChIInChI=1S/C6H5Cl.C4H4S.C2H4O2/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2(3)4/h1-5H;1-4H;1H3,(H,3,4)
InChIKeyDOAOQEXPJOCRDD-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 175145000
acetic acid;1,3-dichlorobenzene;hydrate
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benzene;chlorobenzene
CID 159657667
acetic acid;phenol
CID 70537927
chlorobenzene;phenol
CID 19771485
benzamide;thiophene
CID 67043300
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CID 139244081
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CID 174535973
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CID 158479227

Frequently Asked Questions

What is the IUPAC name of acetic acid;chlorobenzene;thiophene?
The IUPAC name of acetic acid;chlorobenzene;thiophene (CID 174583245) is acetic acid;chlorobenzene;thiophene.
What is the SMILES notation for acetic acid;chlorobenzene;thiophene?
The canonical SMILES for acetic acid;chlorobenzene;thiophene is CC(=O)O.Clc1ccccc1.c1ccsc1.
What is the InChIKey of acetic acid;chlorobenzene;thiophene?
The InChIKey is DOAOQEXPJOCRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C4H4S.C2H4O2/c7-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2(3)4/h1-5H;1-4H;1H3,(H,3,4).
What are the key properties of acetic acid;chlorobenzene;thiophene?
acetic acid;chlorobenzene;thiophene has a molecular weight of 256.75 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chlorobenzene;thiophene is sourced from PubChem (CID 174583245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).