benzene;methane;2-thiophen-2-ylacetic acid

C13H16O2S — CID 70426530

IUPACbenzene;methane;2-thiophen-2-ylacetic acid
SMILESC.O=C(O)Cc1cccs1.c1ccccc1
InChIInChI=1S/C6H6O2S.C6H6.CH4/c7-6(8)4-5-2-1-3-9-5;1-2-4-6-5-3-1;/h1-3H,4H2,(H,7,8);1-6H;1H4
InChIKeyHJVVOXMTYITRAW-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.70
Rot. Bonds2

About benzene;methane;2-thiophen-2-ylacetic acid

benzene;methane;2-thiophen-2-ylacetic acid (PubChem CID 70426530) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is benzene;methane;2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Namebenzene;methane;2-thiophen-2-ylacetic acid
PubChem CID70426530
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Namebenzene;methane;2-thiophen-2-ylacetic acid
SMILESC.O=C(O)Cc1cccs1.c1ccccc1
InChIInChI=1S/C6H6O2S.C6H6.CH4/c7-6(8)4-5-2-1-3-9-5;1-2-4-6-5-3-1;/h1-3H,4H2,(H,7,8);1-6H;1H4
InChIKeyHJVVOXMTYITRAW-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-hydroxyacetic acid;2-(thiophen-2-ylmethyl)thiophene
CID 22416732
2-[2-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]acetic acid
CID 81318404
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
2-[2-(2-thiophen-2-ylacetyl)hydrazinyl]acetic acid
CID 19834259
4-thiophen-2-yl-3-(thiophen-2-ylmethyl)but-2-enal
CID 174942230
1-oxo-2-thiophen-2-ylethanesulfonic acid
CID 88514707
2-(5-thiophen-2-ylthiophen-2-yl)acetic acid
CID 70837097
4-phenyl-1-thiophen-2-ylbutan-2-one
CID 61054077
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031

Frequently Asked Questions

What is the IUPAC name of benzene;methane;2-thiophen-2-ylacetic acid?
The IUPAC name of benzene;methane;2-thiophen-2-ylacetic acid (CID 70426530) is benzene;methane;2-thiophen-2-ylacetic acid.
What is the SMILES notation for benzene;methane;2-thiophen-2-ylacetic acid?
The canonical SMILES for benzene;methane;2-thiophen-2-ylacetic acid is C.O=C(O)Cc1cccs1.c1ccccc1.
What is the InChIKey of benzene;methane;2-thiophen-2-ylacetic acid?
The InChIKey is HJVVOXMTYITRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S.C6H6.CH4/c7-6(8)4-5-2-1-3-9-5;1-2-4-6-5-3-1;/h1-3H,4H2,(H,7,8);1-6H;1H4.
What are the key properties of benzene;methane;2-thiophen-2-ylacetic acid?
benzene;methane;2-thiophen-2-ylacetic acid has a molecular weight of 236.34 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methane;2-thiophen-2-ylacetic acid is sourced from PubChem (CID 70426530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).