4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol

C16H18O3S3 — CID 10043732

IUPAC4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol
SMILESO=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18O3S3/c17-22(18,11-10-15(21)12-20)16-8-6-14(7-9-16)19-13-4-2-1-3-5-13/h1-9,15,20-21H,10-12H2
InChIKeyVALKNOMNTXYCBM-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.87
Rot. Bonds7

About 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol

4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol (PubChem CID 10043732) has the molecular formula C16H18O3S3 and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol
PubChem CID10043732
Molecular FormulaC16H18O3S3
Molecular Weight354.52 g/mol
Exact Mass354.04
IUPAC Name4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol
SMILESO=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H18O3S3/c17-22(18,11-10-15(21)12-20)16-8-6-14(7-9-16)19-13-4-2-1-3-5-13/h1-9,15,20-21H,10-12H2
InChIKeyVALKNOMNTXYCBM-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxyphenyl 4-isopropoxyphenylsulfone
CID 9904141
SB-3CT
CID 9883002
Phenoxathiin, 10,10-dioxide
CID 70369
Bis(4-chlorosulfonylphenyl) ether
CID 8484
4-(4-Allyloxy-benzenesulfonyl)-phenol
CID 2054598
3-(4-Phenoxy-benzenesulfonyl)-propane-1-thiol
CID 10267279
3-{[4-(But-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
CID 23627203
1-Methoxy-2-(phenylsulfonyl)benzene
CID 640912
2,2'-(Sulphonylbis(4,1-phenyleneoxy))bisethanol
CID 95071
Benzene, 1-methoxy-4-(methylsulfonyl)-
CID 137966
3-(4-Phenoxy-benzenesulfonyl)-cyclohexanethiol
CID 44294677
4-(4-Methoxy-benzenesulfonyl)-butane-2-thiol
CID 15516780

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol?
The IUPAC name of 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol (CID 10043732) is 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol.
What is the SMILES notation for 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol?
The canonical SMILES for 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol is O=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol?
The InChIKey is VALKNOMNTXYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S3/c17-22(18,11-10-15(21)12-20)16-8-6-14(7-9-16)19-13-4-2-1-3-5-13/h1-9,15,20-21H,10-12H2.
What are the key properties of 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol?
4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol has a molecular weight of 354.52 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)sulfonylbutane-1,2-dithiol is sourced from PubChem (CID 10043732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).