(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

C11H8ClNO2S — CID 90668191

IUPAC(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-2-7-6(5-13-10(7)8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-
InChIKeyFUEAHHCBLKDESS-WTKPLQERSA-N
MW253.71 g/mol
LogP3.18
Rot. Bonds2

About (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid (PubChem CID 90668191) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
PubChem CID90668191
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
SMILESO=C(O)/C(S)=C/c1c[nH]c2c(Cl)cccc12
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-2-7-6(5-13-10(7)8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-
InChIKeyFUEAHHCBLKDESS-WTKPLQERSA-N
XLogP3.18
TPSA53.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The IUPAC name of (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid (CID 90668191) is (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid is O=C(O)/C(S)=C/c1c[nH]c2c(Cl)cccc12.
What is the InChIKey of (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
The InChIKey is FUEAHHCBLKDESS-WTKPLQERSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-3-1-2-7-6(5-13-10(7)8)4-9(16)11(14)15/h1-5,13,16H,(H,14,15)/b9-4-.
What are the key properties of (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid?
(Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid has a molecular weight of 253.71 g/mol, XLogP of 3.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(7-chloro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 90668191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).