2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid

C14H16O2S — CID 117374325

IUPAC2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3c2SCCC3)CC1
InChIInChI=1S/C14H16O2S/c15-12(16)9-14(6-7-14)11-5-1-3-10-4-2-8-17-13(10)11/h1,3,5H,2,4,6-9H2,(H,15,16)
InChIKeyIDGOQHPUZVSULT-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.23
Rot. Bonds3

About 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid

2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid (PubChem CID 117374325) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid
PubChem CID117374325
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2cccc3c2SCCC3)CC1
InChIInChI=1S/C14H16O2S/c15-12(16)9-14(6-7-14)11-5-1-3-10-4-2-8-17-13(10)11/h1,3,5H,2,4,6-9H2,(H,15,16)
InChIKeyIDGOQHPUZVSULT-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3,4-dihydro-2H-thiochromen-7-yl)cyclopropyl]acetic acid
CID 117374323
2-[1-(2,3-dimethylphenyl)cyclopropyl]acetic acid
CID 84777910
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(2,3-dimethylphenyl)cyclopentyl]acetic acid
CID 82289741
2-[1-(1-methyl-2-oxo-3H-indol-7-yl)cyclopropyl]acetic acid
CID 117364769
2-(1-amino-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 64663881
2-[1-(2-methylphenyl)cyclobutyl]acetic acid
CID 83687028
2-[1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopropyl]acetic acid
CID 117378690
2-[1-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107682
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
2-[1-(3-tert-butyl-2-hydroxyphenyl)cyclopropyl]acetic acid
CID 117373794
2-[1-[2-(2-hydroxypropan-2-yl)phenyl]cyclopropyl]acetic acid
CID 117107629

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid (CID 117374325) is 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid is O=C(O)CC1(c2cccc3c2SCCC3)CC1.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid?
The InChIKey is IDGOQHPUZVSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c15-12(16)9-14(6-7-14)11-5-1-3-10-4-2-8-17-13(10)11/h1,3,5H,2,4,6-9H2,(H,15,16).
What are the key properties of 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid?
2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid has a molecular weight of 248.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-thiochromen-8-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117374325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).