5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol

C18H22ClNOS2 — CID 142896579

IUPAC5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol
SMILESCCCC/C=C(\C)c1sc(SNc2ccc(C)c(O)c2)cc1Cl
InChIInChI=1S/C18H22ClNOS2/c1-4-5-6-7-13(3)18-15(19)11-17(22-18)23-20-14-9-8-12(2)16(21)10-14/h7-11,20-21H,4-6H2,1-3H3/b13-7+
InChIKeyRJJRASJHAFYLJX-NTUHNPAUSA-N
MW367.97 g/mol
LogP7.13
Rot. Bonds7

About 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol

5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol (PubChem CID 142896579) has the molecular formula C18H22ClNOS2 and a molecular weight of 367.97 g/mol. Its IUPAC name is 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol.

Molecular Properties

Compound Name5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol
PubChem CID142896579
Molecular FormulaC18H22ClNOS2
Molecular Weight367.97 g/mol
Exact Mass367.08
IUPAC Name5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol
SMILESCCCC/C=C(\C)c1sc(SNc2ccc(C)c(O)c2)cc1Cl
InChIInChI=1S/C18H22ClNOS2/c1-4-5-6-7-13(3)18-15(19)11-17(22-18)23-20-14-9-8-12(2)16(21)10-14/h7-11,20-21H,4-6H2,1-3H3/b13-7+
InChIKeyRJJRASJHAFYLJX-NTUHNPAUSA-N
XLogP7.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.97
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol?
The IUPAC name of 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol (CID 142896579) is 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol.
What is the SMILES notation for 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol?
The canonical SMILES for 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol is CCCC/C=C(\C)c1sc(SNc2ccc(C)c(O)c2)cc1Cl.
What is the InChIKey of 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol?
The InChIKey is RJJRASJHAFYLJX-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H22ClNOS2/c1-4-5-6-7-13(3)18-15(19)11-17(22-18)23-20-14-9-8-12(2)16(21)10-14/h7-11,20-21H,4-6H2,1-3H3/b13-7+.
What are the key properties of 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol?
5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol has a molecular weight of 367.97 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[(E)-hept-2-en-2-yl]thiophen-2-yl]sulfanylamino]-2-methylphenol is sourced from PubChem (CID 142896579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).