1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol

C18H22O4S3 — CID 91501978

IUPAC1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
SMILESCC(S)COc1ccc(S(=O)(=O)c2ccc(OCC(C)S)cc2)cc1
InChIInChI=1S/C18H22O4S3/c1-13(23)11-21-15-3-7-17(8-4-15)25(19,20)18-9-5-16(6-10-18)22-12-14(2)24/h3-10,13-14,23-24H,11-12H2,1-2H3
InChIKeyMXZZOPWTYAYWMF-UHFFFAOYSA-N
MW398.57 g/mol
LogP3.91
Rot. Bonds8

About 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol

1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol (PubChem CID 91501978) has the molecular formula C18H22O4S3 and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
PubChem CID91501978
Molecular FormulaC18H22O4S3
Molecular Weight398.57 g/mol
Exact Mass398.07
IUPAC Name1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
SMILESCC(S)COc1ccc(S(=O)(=O)c2ccc(OCC(C)S)cc2)cc1
InChIInChI=1S/C18H22O4S3/c1-13(23)11-21-15-3-7-17(8-4-15)25(19,20)18-9-5-16(6-10-18)22-12-14(2)24/h3-10,13-14,23-24H,11-12H2,1-2H3
InChIKeyMXZZOPWTYAYWMF-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
CID 54514935
4-(2-sulfanylpropoxy)benzamide
CID 137429548
4-(2-methylpropoxy)-N-(oxomethylidene)benzenesulfonamide
CID 114770545
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
1-(2-methylpropyl)-4-[4-(4-phenoxyphenyl)sulfonylphenoxy]benzene
CID 139568524

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol?
The IUPAC name of 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol (CID 91501978) is 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol.
What is the SMILES notation for 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol?
The canonical SMILES for 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol is CC(S)COc1ccc(S(=O)(=O)c2ccc(OCC(C)S)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol?
The InChIKey is MXZZOPWTYAYWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S3/c1-13(23)11-21-15-3-7-17(8-4-15)25(19,20)18-9-5-16(6-10-18)22-12-14(2)24/h3-10,13-14,23-24H,11-12H2,1-2H3.
What are the key properties of 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol?
1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol has a molecular weight of 398.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol is sourced from PubChem (CID 91501978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).