3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol

C17H22O2S — CID 63120155

IUPAC3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSCC2CCCC2)cc1C#CCO
InChIInChI=1S/C17H22O2S/c1-19-17-9-8-15(11-16(17)7-4-10-18)13-20-12-14-5-2-3-6-14/h8-9,11,14,18H,2-3,5-6,10,12-13H2,1H3
InChIKeyKNUZCBNXWCRTRI-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.46
Rot. Bonds5

About 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol

3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol (PubChem CID 63120155) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
PubChem CID63120155
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol
SMILESCOc1ccc(CSCC2CCCC2)cc1C#CCO
InChIInChI=1S/C17H22O2S/c1-19-17-9-8-15(11-16(17)7-4-10-18)13-20-12-14-5-2-3-6-14/h8-9,11,14,18H,2-3,5-6,10,12-13H2,1H3
InChIKeyKNUZCBNXWCRTRI-UHFFFAOYSA-N
XLogP3.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methylsulfanyl]acetamide
CID 114231350
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
3-[5-(cyclopropylmethoxymethyl)-2-methoxyphenyl]prop-2-yn-1-ol
CID 54974372
3-[5-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 104968463
[3-(cyclopentylmethylsulfanylmethyl)-4-methoxyphenyl]methanamine
CID 64626991
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034091
3-[2-methoxy-5-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 102964619
3-[2-methoxy-5-(propan-2-yloxymethyl)phenyl]prop-2-yn-1-ol
CID 54974859
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzenesulfonamide
CID 60824012
[4-(cyclopentylmethylsulfanylmethyl)phenyl]methanol
CID 112630936
3-[5-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-methoxyphenyl]prop-2-yn-1-ol
CID 62404649
3-[5-(3-hydroxyprop-1-ynyl)-2,4-dimethoxyphenyl]prop-2-yn-1-ol
CID 71346014

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol (CID 63120155) is 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol is COc1ccc(CSCC2CCCC2)cc1C#CCO.
What is the InChIKey of 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
The InChIKey is KNUZCBNXWCRTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-19-17-9-8-15(11-16(17)7-4-10-18)13-20-12-14-5-2-3-6-14/h8-9,11,14,18H,2-3,5-6,10,12-13H2,1H3.
What are the key properties of 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol?
3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol has a molecular weight of 290.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopentylmethylsulfanylmethyl)-2-methoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 63120155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).