cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane

C14H18ClNO2S — CID 682620

IUPACcis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1CCCCCC[C@@H]1Cl
InChIInChI=1S/C14H18ClNO2S/c15-11-7-3-1-2-4-9-13(11)19-14-10-6-5-8-12(14)16(17)18/h5-6,8,10-11,13H,1-4,7,9H2/t11-,13+/m0/s1
InChIKeyYVSQTCRGDPZBIR-WCQYABFASA-N
MW299.82 g/mol
LogP5.02
Rot. Bonds3

About cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane

cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane (PubChem CID 682620) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane.

Molecular Properties

Compound Namecis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
PubChem CID682620
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Namecis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane
SMILESO=[N+]([O-])c1ccccc1S[C@@H]1CCCCCC[C@@H]1Cl
InChIInChI=1S/C14H18ClNO2S/c15-11-7-3-1-2-4-9-13(11)19-14-10-6-5-8-12(14)16(17)18/h5-6,8,10-11,13H,1-4,7,9H2/t11-,13+/m0/s1
InChIKeyYVSQTCRGDPZBIR-WCQYABFASA-N
XLogP5.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1S,2R)-2-chlorocyclohexyl]sulfanyl-2,4-dinitrobenzene
CID 6956233
N-methyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610741
(2S)-2-(2-nitrophenyl)sulfanylcyclooctan-1-one
CID 822416
N-ethyl-2-(2-nitrophenyl)sulfanylcyclopentan-1-amine
CID 64610743
2-iodo-3-(2-nitrophenyl)sulfanylbicyclo[2.2.1]heptane
CID 73190556
N,2,2-trimethyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-amine
CID 79847868
1-(2-bromo-2-cyclohexylethyl)-2-nitrobenzene
CID 63544135
N-methyl-2-(2-nitrophenyl)sulfanyl-2,3-dihydro-1H-inden-1-amine
CID 64612170
(1S,7R,8R,10S)-8-chloro-10-(2-nitrophenyl)sulfanyl-3,5-diphenyl-4-oxatricyclo[5.2.1.02,6]deca-2,5-diene
CID 15417660
(1R,3S,4S,5R)-5-(2-nitrophenyl)sulfanyltricyclo[2.2.1.02,6]heptan-3-ol
CID 13110656
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
2-benzoyl-6-(2-nitrophenyl)sulfanylcyclohexan-1-one
CID 3453061

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane?
The IUPAC name of cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane (CID 682620) is cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane.
What is the SMILES notation for cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane?
The canonical SMILES for cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane is O=[N+]([O-])c1ccccc1S[C@@H]1CCCCCC[C@@H]1Cl.
What is the InChIKey of cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane?
The InChIKey is YVSQTCRGDPZBIR-WCQYABFASA-N. The full InChI is InChI=1S/C14H18ClNO2S/c15-11-7-3-1-2-4-9-13(11)19-14-10-6-5-8-12(14)16(17)18/h5-6,8,10-11,13H,1-4,7,9H2/t11-,13+/m0/s1.
What are the key properties of cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane?
cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane has a molecular weight of 299.82 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-chloro-2-(2-nitrophenyl)sulfanylcyclooctane is sourced from PubChem (CID 682620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).