4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene

C13H15NS — CID 162519096

IUPAC4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
SMILESS=Nc1c2c(cc3c1CCC3)CCCC2
InChIInChI=1S/C13H15NS/c15-14-13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)13/h8H,1-7H2
InChIKeyITHVHZCVVNDYKO-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.42
Rot. Bonds1

About 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene

4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene (PubChem CID 162519096) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
PubChem CID162519096
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
SMILESS=Nc1c2c(cc3c1CCC3)CCCC2
InChIInChI=1S/C13H15NS/c15-14-13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)13/h8H,1-7H2
InChIKeyITHVHZCVVNDYKO-UHFFFAOYSA-N
XLogP3.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
CID 134189064
2-bromotricyclo[6.3.0.03,6]undeca-1,3(6),7-triene
CID 170565054
ethane;methane;9-methyl-1,2,3,4,5,6,7,8-octahydroanthracene
CID 142513105
ethane;ethene;1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 145387694
1,2,3,6,7,8,9,10-octahydrocyclohepta[e]inden-4-ol
CID 102314511
4-propyl-1,2,3,5,6,7-hexahydro-s-indacene
CID 142529485
5-methylidene-2,3,6,7-tetrahydro-1H-s-indacen-4-amine
CID 142522585
4-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacene
CID 171472859
5,6,7,8-tetrahydronaphthalene-1,3-dithiol
CID 167495652
3-chloro-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 84668554
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062
3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-carbaldehyde
CID 177337073

Frequently Asked Questions

What is the IUPAC name of 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene (CID 162519096) is 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene is S=Nc1c2c(cc3c1CCC3)CCCC2.
What is the InChIKey of 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is ITHVHZCVVNDYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c15-14-13-11-6-2-1-4-9(11)8-10-5-3-7-12(10)13/h8H,1-7H2.
What are the key properties of 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 217.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 162519096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).