1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol

C16H18O2S2 — CID 102274007

IUPAC1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol
SMILESCOc1ccc(SCC(S)COc2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-17-13-7-9-16(10-8-13)20-12-15(19)11-18-14-5-3-2-4-6-14/h2-10,15,19H,11-12H2,1H3
InChIKeyKHVUHBSMWUHMGL-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.16
Rot. Bonds7

About 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol

1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol (PubChem CID 102274007) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol
PubChem CID102274007
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Name1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol
SMILESCOc1ccc(SCC(S)COc2ccccc2)cc1
InChIInChI=1S/C16H18O2S2/c1-17-13-7-9-16(10-8-13)20-12-15(19)11-18-14-5-3-2-4-6-14/h2-10,15,19H,11-12H2,1H3
InChIKeyKHVUHBSMWUHMGL-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-3-phenylsulfanylpropane-2-thiol
CID 102274006
1-[4-(2-methoxyethyl)phenoxy]-3-phenylsulfanylpropane-2-thiol
CID 102274011
4-methoxy-N-(4-methoxyphenyl)-N-(1-phenoxypropan-2-yl)aniline
CID 139670197
1-[4-[4-(2-hydroxy-3-phenylsulfanylpropoxy)phenoxy]phenoxy]-3-phenylsulfanylpropan-2-ol
CID 23389679
[1-(4-methoxyphenyl)-2-phenoxyethyl]hydrazine
CID 105213017
anisole;trihydrofluoride
CID 174796385
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
N-[2-(4-methoxyphenyl)sulfanyl-1-phenylethyl]acetamide
CID 15686336
2-(4-methoxyphenyl)sulfanyl-1,1-diphenylethanol
CID 2767182
4-(4-methoxyphenyl)-1-phenylsulfanylbutan-2-amine
CID 65444591
2-methoxy-3-(4-methoxyphenyl)sulfanylpropan-1-amine
CID 105484979
1-methoxy-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 132576482

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol?
The IUPAC name of 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol (CID 102274007) is 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol?
The canonical SMILES for 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol is COc1ccc(SCC(S)COc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol?
The InChIKey is KHVUHBSMWUHMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-17-13-7-9-16(10-8-13)20-12-15(19)11-18-14-5-3-2-4-6-14/h2-10,15,19H,11-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol?
1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol has a molecular weight of 306.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfanyl-3-phenoxypropane-2-thiol is sourced from PubChem (CID 102274007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).