1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene

C8H8ClNO2S — CID 70976465

IUPAC1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
SMILESCSCc1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-13-5-6-2-7(9)4-8(3-6)10(11)12/h2-4H,5H2,1H3
InChIKeyMSDPNEOOJIEATD-UHFFFAOYSA-N
MW217.68 g/mol
LogP3.11
Rot. Bonds3

About 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene

1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene (PubChem CID 70976465) has the molecular formula C8H8ClNO2S and a molecular weight of 217.68 g/mol. Its IUPAC name is 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
PubChem CID70976465
Molecular FormulaC8H8ClNO2S
Molecular Weight217.68 g/mol
Exact Mass217.00
IUPAC Name1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene
SMILESCSCc1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H8ClNO2S/c1-13-5-6-2-7(9)4-8(3-6)10(11)12/h2-4H,5H2,1H3
InChIKeyMSDPNEOOJIEATD-UHFFFAOYSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene 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-(bromomethyl)-3-chloro-5-nitrobenzene;1-chloro-3-methyl-5-nitrobenzene
CID 87884461
1-chloro-3-isocyanato-5-nitrobenzene
CID 79002028
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439
3-chloro-5-nitro-N-oxidoaniline
CID 145476773
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
1-chloro-3-nitro-5-(trifluoromethylsulfanyl)benzene
CID 170899730
5-chloro-2-[(3-chloro-5-nitrophenyl)methyl]-1,3-benzothiazole
CID 18511541
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
[3-(hydroxymethyl)-5-nitrophenyl]methanol
CID 603032
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
(3-chloro-5-nitrophenyl)phosphonic acid
CID 134986189

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene?
The IUPAC name of 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene (CID 70976465) is 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene.
What is the SMILES notation for 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene?
The canonical SMILES for 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene is CSCc1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene?
The InChIKey is MSDPNEOOJIEATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2S/c1-13-5-6-2-7(9)4-8(3-6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene?
1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene has a molecular weight of 217.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(methylsulfanylmethyl)-5-nitrobenzene is sourced from PubChem (CID 70976465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).