1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid

C13H12O2S — CID 169487328

IUPAC1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C#CCS)c2)CC1
InChIInChI=1S/C13H12O2S/c14-12(15)13(6-7-13)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,16H,6-8H2,(H,14,15)
InChIKeyLEKVYFQHIDTCBY-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.08
Rot. Bonds2

About 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 169487328) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID169487328
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C#CCS)c2)CC1
InChIInChI=1S/C13H12O2S/c14-12(15)13(6-7-13)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,16H,6-8H2,(H,14,15)
InChIKeyLEKVYFQHIDTCBY-UHFFFAOYSA-N
XLogP2.08
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
CID 117330593
1-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]cyclopropane-1-carboxylic acid
CID 170461531
3-(3-sulfanylprop-1-ynyl)benzohydrazide
CID 169486919
1-(3-bromophenyl)-N-(3-phenylprop-2-ynyl)cyclopropane-1-carboxamide
CID 51113044
1-[3-(3-aminoprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169464255
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid
CID 123520093
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
1-[3-(3-hydroxyprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
CID 169453995
3-(3-cyanophenyl)piperidine-3-carboxylic acid
CID 117050284
1-[3-(pyridin-4-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
CID 167807720

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid (CID 169487328) is 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cccc(C#CCS)c2)CC1.
What is the InChIKey of 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LEKVYFQHIDTCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-12(15)13(6-7-13)11-5-1-3-10(9-11)4-2-8-16/h1,3,5,9,16H,6-8H2,(H,14,15).
What are the key properties of 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169487328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).