1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol

C16H20O3S — CID 57280192

IUPAC1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol
SMILESCC#CCOc1ccc(S(=O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H20O3S/c1-2-3-13-19-14-7-9-15(10-8-14)20(18)16(17)11-5-4-6-12-16/h7-10,17H,4-6,11-13H2,1H3
InChIKeyJTTCUWJVOLYWDJ-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.85
Rot. Bonds4

About 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol

1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol (PubChem CID 57280192) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol
PubChem CID57280192
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol
SMILESCC#CCOc1ccc(S(=O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H20O3S/c1-2-3-13-19-14-7-9-15(10-8-14)20(18)16(17)11-5-4-6-12-16/h7-10,17H,4-6,11-13H2,1H3
InChIKeyJTTCUWJVOLYWDJ-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.85
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

1-but-2-ynoxy-4-chlorobenzene
CID 64765646
1-[(4-bromophenyl)methyl]-4-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 141025503
1-[3-(4-methylphenoxy)prop-1-ynyl]cyclopentan-1-ol
CID 45098115
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
2-(4-but-2-ynoxyphenyl)sulfinyl-2-(4-ethoxyphenyl)-N-hydroxyacetamide
CID 10200222
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
(2S)-3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoic acid
CID 67056339
4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]oxane-4-carboxylic acid
CID 23513847
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
(2S)-2-[(R)-(4-but-2-ynoxyphenyl)sulfinyl]-N-hydroxyoctanamide
CID 11245081
methyl 3-[(4-but-2-ynoxybenzoyl)amino]-2-piperidin-1-ylpropanoate
CID 123687132
2-(4-but-2-ynoxyphenyl)sulfinyl-N-hydroxyhexanediamide
CID 22633945

Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol?
The IUPAC name of 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol (CID 57280192) is 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol.
What is the SMILES notation for 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol?
The canonical SMILES for 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol is CC#CCOc1ccc(S(=O)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol?
The InChIKey is JTTCUWJVOLYWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c1-2-3-13-19-14-7-9-15(10-8-14)20(18)16(17)11-5-4-6-12-16/h7-10,17H,4-6,11-13H2,1H3.
What are the key properties of 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol?
1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol has a molecular weight of 292.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-ynoxyphenyl)sulfinylcyclohexan-1-ol is sourced from PubChem (CID 57280192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).