2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid

C14H18O3S — CID 65441496

IUPAC2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(O)c2ccccc2)CC1
InChIInChI=1S/C14H18O3S/c15-12(11-4-2-1-3-5-11)9-18-10-14(6-7-14)8-13(16)17/h1-5,12,15H,6-10H2,(H,16,17)
InChIKeyHSNINYQDVPLZEO-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.71
Rot. Bonds7

About 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441496) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441496
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCC(O)c2ccccc2)CC1
InChIInChI=1S/C14H18O3S/c15-12(11-4-2-1-3-5-11)9-18-10-14(6-7-14)8-13(16)17/h1-5,12,15H,6-10H2,(H,16,17)
InChIKeyHSNINYQDVPLZEO-UHFFFAOYSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2,2-difluoroethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442124
2-[1-[(4-propan-2-ylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496784
2-[1-[(1,1-dioxo-1,2-benzothiazol-3-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65443327
2-[1-[[2-(2-chloroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443269
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
(1S)-2-[[6-[[(2S)-2-hydroxy-2-phenylethyl]sulfanylmethyl]-2-pyridinyl]methylsulfanyl]-1-phenylethanol
CID 15441991
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441527
2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 118902133
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
2-[1-[(3,4-dichlorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441505

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65441496) is 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCC(O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is HSNINYQDVPLZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c15-12(11-4-2-1-3-5-11)9-18-10-14(6-7-14)8-13(16)17/h1-5,12,15H,6-10H2,(H,16,17).
What are the key properties of 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 266.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).