(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol

C13H16O2 — CID 70660537

IUPAC(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol
SMILESCCC#Cc1ccccc1O[C@@H](C)CO
InChIInChI=1S/C13H16O2/c1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14/h5-6,8-9,11,14H,3,10H2,1-2H3/t11-/m0/s1
InChIKeySHBNKUQKRNWWGK-NSHDSACASA-N
MW204.27 g/mol
LogP2.21
Rot. Bonds3

About (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol

(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol (PubChem CID 70660537) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol
PubChem CID70660537
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol
SMILESCCC#Cc1ccccc1O[C@@H](C)CO
InChIInChI=1S/C13H16O2/c1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14/h5-6,8-9,11,14H,3,10H2,1-2H3/t11-/m0/s1
InChIKeySHBNKUQKRNWWGK-NSHDSACASA-N
XLogP2.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yloxypropan-1-ol
CID 13259427
(2R)-2-(2-butylphenoxy)propan-1-ol;but-1-yne;(2R)-2-(2-but-1-ynylphenoxy)propan-1-ol;2-iodophenol;(2R)-2-(2-iodophenoxy)propan-1-ol;methane;methyl (2S)-2-hydroxypropanoate;methyl (2R)-2-(2-iodophenoxy)propanoate
CID 158783888
4-(2-propan-2-yloxyphenyl)but-3-ynamide
CID 170473356
2-[5-fluoro-2-(3-methylbut-1-ynyl)phenoxy]propan-1-ol
CID 58242271
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
(2R)-2-[2-[3-(methylamino)propyl]phenoxy]propan-1-ol
CID 59779017
benzene;ethane;2-phenoxypropan-1-ol
CID 145115512
3-[2-(3-methoxypropoxy)phenyl]prop-2-yn-1-ol
CID 60925452
2-(2-pyridin-4-yloxyphenoxy)propan-1-ol
CID 70498515
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
4-amino-2-[(2S)-1-hydroxypropan-2-yl]oxyphenol
CID 89102627
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol?
The IUPAC name of (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol (CID 70660537) is (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol.
What is the SMILES notation for (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol?
The canonical SMILES for (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol is CCC#Cc1ccccc1O[C@@H](C)CO.
What is the InChIKey of (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol?
The InChIKey is SHBNKUQKRNWWGK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16O2/c1-3-4-7-12-8-5-6-9-13(12)15-11(2)10-14/h5-6,8-9,11,14H,3,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol?
(2S)-2-(2-but-1-ynylphenoxy)propan-1-ol has a molecular weight of 204.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-but-1-ynylphenoxy)propan-1-ol is sourced from PubChem (CID 70660537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).