[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene

C12H12O — CID 91147998

IUPAC[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene
SMILESC#C[C@H]1[C@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C12H12O/c1-3-10-11(12(10)13-2)9-7-5-4-6-8-9/h1,4-8,10-12H,2H3/t10-,11+,12+/m1/s1
InChIKeyYBSMZSDXVIHFRE-WOPDTQHZSA-N
MW172.23 g/mol
LogP2.05
Rot. Bonds2

About [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene

[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene (PubChem CID 91147998) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene
PubChem CID91147998
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene
SMILESC#C[C@H]1[C@H](OC)[C@H]1c1ccccc1
InChIInChI=1S/C12H12O/c1-3-10-11(12(10)13-2)9-7-5-4-6-8-9/h1,4-8,10-12H,2H3/t10-,11+,12+/m1/s1
InChIKeyYBSMZSDXVIHFRE-WOPDTQHZSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-ethenyl-3-methoxycyclopropyl)benzene
CID 85271812
(4aR,6S,7S,8R,8aS)-7-ethynyl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 101224240
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
[(1S,3S)-2-bromo-3-phenylcyclopropyl]benzene
CID 135038673
(2R,3R)-2-methoxy-3-phenyl-2,3-dihydrofuran
CID 101238409
9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
phenyl(prop-2-ynyl)iodanium
CID 102122048
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
diphenyliodanium;ethane;methane
CID 159636739
(2S,3S)-2-ethynyl-3-phenyloxirane
CID 11768694
(2S,3R)-2-methoxy-3-phenyl-3,6-dihydro-2H-pyran
CID 10797749
[(2R,3R,4S,5S)-3,4-dimethoxy-5-phenyloxolan-2-yl]methanol
CID 156513644

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene?
The IUPAC name of [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene (CID 91147998) is [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene.
What is the SMILES notation for [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene?
The canonical SMILES for [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene is C#C[C@H]1[C@H](OC)[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene?
The InChIKey is YBSMZSDXVIHFRE-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H12O/c1-3-10-11(12(10)13-2)9-7-5-4-6-8-9/h1,4-8,10-12H,2H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene?
[(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene has a molecular weight of 172.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S)-2-ethynyl-3-methoxycyclopropyl]benzene is sourced from PubChem (CID 91147998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).