3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol

C16H20O3S2 — CID 25138256

IUPAC3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C16H20O3S2/c1-2-3-11-19-13-7-9-15(10-8-13)21(17,18)16-6-4-5-14(20)12-16/h7-10,14,16,20H,4-6,11-12H2,1H3
InChIKeyMWJINRBCZKGRGC-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.10
Rot. Bonds4

About 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol

3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol (PubChem CID 25138256) has the molecular formula C16H20O3S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol.

Molecular Properties

Compound Name3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol
PubChem CID25138256
Molecular FormulaC16H20O3S2
Molecular Weight324.47 g/mol
Exact Mass324.09
IUPAC Name3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol
SMILESCC#CCOc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1
InChIInChI=1S/C16H20O3S2/c1-2-3-11-19-13-7-9-15(10-8-13)21(17,18)16-6-4-5-14(20)12-16/h7-10,14,16,20H,4-6,11-12H2,1H3
InChIKeyMWJINRBCZKGRGC-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

SB-3CT
CID 9883002
4-Hydroxyphenyl 4-isopropoxyphenylsulfone
CID 9904141
3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol
CID 10267279
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
2,2'-(Sulphonylbis(4,1-phenyleneoxy))bisethanol
CID 95071
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
4-(4-Allyloxy-benzenesulfonyl)-phenol
CID 2054598
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
CID 44294677
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780
1-(4-Methoxy-benzenesulfonyl)-heptane-3-thiol
CID 15516781
3-(4-Methoxy-benzenesulfonyl)-propane-1-thiol
CID 18411961
3-(4-Methoxy-benzenesulfonyl)-cyclohexanethiol
CID 19366816

Frequently Asked Questions

What is the IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol?
The IUPAC name of 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol (CID 25138256) is 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol.
What is the SMILES notation for 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol?
The canonical SMILES for 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol is CC#CCOc1ccc(S(=O)(=O)C2CCCC(S)C2)cc1.
What is the InChIKey of 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol?
The InChIKey is MWJINRBCZKGRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S2/c1-2-3-11-19-13-7-9-15(10-8-13)21(17,18)16-6-4-5-14(20)12-16/h7-10,14,16,20H,4-6,11-12H2,1H3.
What are the key properties of 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol?
3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol has a molecular weight of 324.47 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-but-2-ynoxyphenyl)sulfonylcyclohexane-1-thiol is sourced from PubChem (CID 25138256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).