N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride

C8H10ClNS — CID 163629393

IUPACN-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride
SMILESC/C(Cl)=N\C1=C(S)C=CCC1
InChIInChI=1S/C8H10ClNS/c1-6(9)10-7-4-2-3-5-8(7)11/h3,5,11H,2,4H2,1H3/b10-6+
InChIKeyHUUHXNWSKNBUTM-UXBLZVDNSA-N
MW187.70 g/mol
LogP3.13
Rot. Bonds1

About N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride

N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride (PubChem CID 163629393) has the molecular formula C8H10ClNS and a molecular weight of 187.70 g/mol. Its IUPAC name is N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride.

Molecular Properties

Compound NameN-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride
PubChem CID163629393
Molecular FormulaC8H10ClNS
Molecular Weight187.70 g/mol
Exact Mass187.02
IUPAC NameN-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride
SMILESC/C(Cl)=N\C1=C(S)C=CCC1
InChIInChI=1S/C8H10ClNS/c1-6(9)10-7-4-2-3-5-8(7)11/h3,5,11H,2,4H2,1H3/b10-6+
InChIKeyHUUHXNWSKNBUTM-UXBLZVDNSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 143288649
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1-(5,6-dihydronaphthalen-2-yl)ethanol
CID 131969381
1-(2-nitrosocyclohexa-1,5-dien-1-yl)-N-octadecylmethanimine
CID 146659759
1,2-di(propan-2-yl)cyclohexa-1,3-diene
CID 22218399
(E)-N-methoxycyclopent-2-en-1-imine
CID 89026558
cyclopent-2-en-1-ylideneoxidanium
CID 58468445
cyclohexa-1,5-dien-1-ol;ethane
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CID 177036097

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride?
The IUPAC name of N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride (CID 163629393) is N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride.
What is the SMILES notation for N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride?
The canonical SMILES for N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride is C/C(Cl)=N\C1=C(S)C=CCC1.
What is the InChIKey of N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride?
The InChIKey is HUUHXNWSKNBUTM-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H10ClNS/c1-6(9)10-7-4-2-3-5-8(7)11/h3,5,11H,2,4H2,1H3/b10-6+.
What are the key properties of N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride?
N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride has a molecular weight of 187.70 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride is sourced from PubChem (CID 163629393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).