3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine

C6H8ClNS2 — CID 135051498

IUPAC3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine
SMILESNC1=S(Cl)SC2=C1CCC2
InChIInChI=1S/C6H8ClNS2/c7-10-6(8)4-2-1-3-5(4)9-10/h1-3,8H2
InChIKeyMLANXMZXNIIJAB-UHFFFAOYSA-N
MW193.72 g/mol
LogP2.60
Rot. Bonds

About 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine

3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine (PubChem CID 135051498) has the molecular formula C6H8ClNS2 and a molecular weight of 193.72 g/mol. Its IUPAC name is 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine.

Molecular Properties

Compound Name3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine
PubChem CID135051498
Molecular FormulaC6H8ClNS2
Molecular Weight193.72 g/mol
Exact Mass192.98
IUPAC Name3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine
SMILESNC1=S(Cl)SC2=C1CCC2
InChIInChI=1S/C6H8ClNS2/c7-10-6(8)4-2-1-3-5(4)9-10/h1-3,8H2
InChIKeyMLANXMZXNIIJAB-UHFFFAOYSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 84766581
tricyclo[4.3.0.02,7]nona-1,6-diene
CID 149382388
4-chloro-6,7-dihydro-5H-cyclopenta[d]pyridazin-1-amine;propane
CID 166460059
N-phenyl-5,6λ4,7-trithia-3-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3-trien-4-amine
CID 134975479
2-(2-aminocycloocten-1-yl)cycloocten-1-amine
CID 151733576
3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile
CID 143029404
2,5,6,7-tetrahydro-1H-cyclopenta[c]pyridin-4-amine
CID 175101553
5,6,7,8-tetrahydrophthalazine-1,4-dione
CID 78176786
(2-chloro-4,5,6,7-tetrahydro-1,3-benzodithiol-2-yl) perchlorate
CID 134891028
pentacyclo[14.12.0.02,15.08,23.09,22]octacosa-1(16),2(15),8,22-tetraene
CID 15164275
5-(2-methylcyclopenten-1-yl)-3-nitropyridin-2-amine
CID 138978655
(7E)-7-(5,6-dihydro-4H-1-benzothiophen-7-ylidene)-5,6-dihydro-4H-1-benzothiophene
CID 118485440

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine?
The IUPAC name of 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine (CID 135051498) is 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine.
What is the SMILES notation for 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine?
The canonical SMILES for 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine is NC1=S(Cl)SC2=C1CCC2.
What is the InChIKey of 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine?
The InChIKey is MLANXMZXNIIJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNS2/c7-10-6(8)4-2-1-3-5(4)9-10/h1-3,8H2.
What are the key properties of 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine?
3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine has a molecular weight of 193.72 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,3λ4-dithiabicyclo[3.3.0]octa-1(5),3-dien-4-amine is sourced from PubChem (CID 135051498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).