2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid

C16H20O2S — CID 117443081

IUPAC2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(C3CCSCC3)cc2)CC1
InChIInChI=1S/C16H20O2S/c17-15(18)11-16(7-8-16)14-3-1-12(2-4-14)13-5-9-19-10-6-13/h1-4,13H,5-11H2,(H,17,18)
InChIKeyBCVFSJUATNBENU-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.80
Rot. Bonds4

About 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid

2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid (PubChem CID 117443081) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid
PubChem CID117443081
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(c2ccc(C3CCSCC3)cc2)CC1
InChIInChI=1S/C16H20O2S/c17-15(18)11-16(7-8-16)14-3-1-12(2-4-14)13-5-9-19-10-6-13/h1-4,13H,5-11H2,(H,17,18)
InChIKeyBCVFSJUATNBENU-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[4-(1-methylazetidin-3-yl)phenyl]cyclopropyl]acetic acid
CID 117365326
2-[1-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]cyclopropyl]acetic acid
CID 117107684
1-[4-(thian-4-yl)phenyl]cyclopropan-1-ol
CID 117341216
3-[4-(thian-4-yl)phenyl]propanoic acid
CID 117379775
2-[1-[3-(4-methylcyclohexyl)phenyl]cyclopropyl]acetic acid
CID 117434022
2-(1-methyl-4-phenylcyclohexyl)acetic acid
CID 169408960
4-phenylthiane
CID 601191
2-[1-(4-aminophenyl)cyclopentyl]acetic acid
CID 21077926
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925
2-[1-[4-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 84787396
2-[1-[4-(difluoromethylsulfanyl)phenyl]cyclopropyl]acetic acid
CID 117399175
2-[1-[4-(3-fluoropropyl)phenyl]cyclopropyl]acetic acid
CID 117344925

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid (CID 117443081) is 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid is O=C(O)CC1(c2ccc(C3CCSCC3)cc2)CC1.
What is the InChIKey of 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid?
The InChIKey is BCVFSJUATNBENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c17-15(18)11-16(7-8-16)14-3-1-12(2-4-14)13-5-9-19-10-6-13/h1-4,13H,5-11H2,(H,17,18).
What are the key properties of 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid?
2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid has a molecular weight of 276.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(thian-4-yl)phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 117443081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).