nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol

C16H22N2O2S2 — CID 155151244

IUPACnitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol
SMILESCC(C)C1c2cc(C(S)N=O)c(cc2C(S)N=O)C1C(C)C
InChIInChI=1S/C16H22N2O2S2/c1-7(2)13-9-5-12(16(22)18-20)10(14(13)8(3)4)6-11(9)15(21)17-19/h5-8,13-16,21-22H,1-4H3
InChIKeyZURHWZWTLIPDLT-UHFFFAOYSA-N
MW338.50 g/mol
LogP5.57
Rot. Bonds6

About nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol

nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol (PubChem CID 155151244) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol.

Molecular Properties

Compound Namenitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol
PubChem CID155151244
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Namenitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol
SMILESCC(C)C1c2cc(C(S)N=O)c(cc2C(S)N=O)C1C(C)C
InChIInChI=1S/C16H22N2O2S2/c1-7(2)13-9-5-12(16(22)18-20)10(14(13)8(3)4)6-11(9)15(21)17-19/h5-8,13-16,21-22H,1-4H3
InChIKeyZURHWZWTLIPDLT-UHFFFAOYSA-N
XLogP5.57
TPSA58.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.50
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol?
The IUPAC name of nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol (CID 155151244) is nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol.
What is the SMILES notation for nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol?
The canonical SMILES for nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol is CC(C)C1c2cc(C(S)N=O)c(cc2C(S)N=O)C1C(C)C.
What is the InChIKey of nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol?
The InChIKey is ZURHWZWTLIPDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-7(2)13-9-5-12(16(22)18-20)10(14(13)8(3)4)6-11(9)15(21)17-19/h5-8,13-16,21-22H,1-4H3.
What are the key properties of nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol?
nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol has a molecular weight of 338.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso-[5-[nitroso(sulfanyl)methyl]-7,8-di(propan-2-yl)-2-bicyclo[2.2.2]octa-1(6),2,4-trienyl]methanethiol is sourced from PubChem (CID 155151244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).