(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol

C11H13Cl2NS — CID 142246649

IUPAC(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol
SMILESCC/C=C(/S)NC1=C(Cl)C=CCC=C1Cl
InChIInChI=1S/C11H13Cl2NS/c1-2-5-10(15)14-11-8(12)6-3-4-7-9(11)13/h3,5-7,14-15H,2,4H2,1H3/b10-5+
InChIKeyXDOQWQXECSLSOF-BJMVGYQFSA-N
MW262.20 g/mol
LogP4.29
Rot. Bonds3

About (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol

(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol (PubChem CID 142246649) has the molecular formula C11H13Cl2NS and a molecular weight of 262.20 g/mol. Its IUPAC name is (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol
PubChem CID142246649
Molecular FormulaC11H13Cl2NS
Molecular Weight262.20 g/mol
Exact Mass261.01
IUPAC Name(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol
SMILESCC/C=C(/S)NC1=C(Cl)C=CCC=C1Cl
InChIInChI=1S/C11H13Cl2NS/c1-2-5-10(15)14-11-8(12)6-3-4-7-9(11)13/h3,5-7,14-15H,2,4H2,1H3/b10-5+
InChIKeyXDOQWQXECSLSOF-BJMVGYQFSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol with MolForge

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Related Compounds

3,4-dichloro-2-methylcyclohepta-1,3,5-triene
CID 142429780
2-chloro-4-fluoro-3-methylcyclohepta-1,3,5-triene
CID 142202431
(1R)-1-cyclopenta-1,4-dien-1-ylpropan-1-ol
CID 12024246
2-but-1-enylcyclopenta-1,3-diene
CID 73196654
cyclopenta-1,4-dien-1-yl(diethyl)phosphane
CID 137294143
but-1-ene-1,1-dithiol
CID 87922875
2-ethylsulfanylcyclopenta-1,3-diene
CID 22555381
2-chloro-1-ethylcyclohexa-1,3-diene
CID 66608212
dichlorozirconium;2-hex-1-enylcyclopenta-1,3-diene
CID 175026827
2-[(5-cyclopenta-1,4-dien-1-yl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369403
(1R)-1-cyclopenta-1,4-dien-1-yl-N,N-dimethylpropan-1-amine
CID 12024248
2-(methylsulfanylmethyl)cyclopenta-1,3-diene
CID 22555406

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol?
The IUPAC name of (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol (CID 142246649) is (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol.
What is the SMILES notation for (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol?
The canonical SMILES for (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol is CC/C=C(/S)NC1=C(Cl)C=CCC=C1Cl.
What is the InChIKey of (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol?
The InChIKey is XDOQWQXECSLSOF-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H13Cl2NS/c1-2-5-10(15)14-11-8(12)6-3-4-7-9(11)13/h3,5-7,14-15H,2,4H2,1H3/b10-5+.
What are the key properties of (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol?
(E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol has a molecular weight of 262.20 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2,7-dichlorocyclohepta-1,3,6-trien-1-yl)amino]but-1-ene-1-thiol is sourced from PubChem (CID 142246649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).