3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile

C8H4ClNS2 — CID 90965140

IUPAC3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile
SMILESN#CC1=CC(Cl)=C(SS)CC#C1
InChIInChI=1S/C8H4ClNS2/c9-7-4-6(5-10)2-1-3-8(7)12-11/h4,11H,3H2
InChIKeySLYUGHKKOHNGAH-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.87
Rot. Bonds1

About 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile

3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile (PubChem CID 90965140) has the molecular formula C8H4ClNS2 and a molecular weight of 213.71 g/mol. Its IUPAC name is 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile.

Molecular Properties

Compound Name3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile
PubChem CID90965140
Molecular FormulaC8H4ClNS2
Molecular Weight213.71 g/mol
Exact Mass212.95
IUPAC Name3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile
SMILESN#CC1=CC(Cl)=C(SS)CC#C1
InChIInChI=1S/C8H4ClNS2/c9-7-4-6(5-10)2-1-3-8(7)12-11/h4,11H,3H2
InChIKeySLYUGHKKOHNGAH-UHFFFAOYSA-N
XLogP2.87
TPSA23.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile?
The IUPAC name of 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile (CID 90965140) is 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile.
What is the SMILES notation for 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile?
The canonical SMILES for 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile is N#CC1=CC(Cl)=C(SS)CC#C1.
What is the InChIKey of 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile?
The InChIKey is SLYUGHKKOHNGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNS2/c9-7-4-6(5-10)2-1-3-8(7)12-11/h4,11H,3H2.
What are the key properties of 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile?
3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile has a molecular weight of 213.71 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(disulfanyl)cyclohepta-1,3-dien-6-yne-1-carbonitrile is sourced from PubChem (CID 90965140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).