4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane

C12H14ClNO3S — CID 62996772

IUPAC4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane
SMILESO=[N+]([O-])c1cc(CSC2CCOCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO3S/c13-11-2-1-9(7-12(11)14(15)16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyCNAXFHUWNWKCFZ-UHFFFAOYSA-N
MW287.77 g/mol
LogP3.66
Rot. Bonds4

About 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane

4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane (PubChem CID 62996772) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane
PubChem CID62996772
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane
SMILESO=[N+]([O-])c1cc(CSC2CCOCC2)ccc1Cl
InChIInChI=1S/C12H14ClNO3S/c13-11-2-1-9(7-12(11)14(15)16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2
InChIKeyCNAXFHUWNWKCFZ-UHFFFAOYSA-N
XLogP3.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
N-[(4-chloro-3-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103864509
2-bromo-5-(oxan-4-ylsulfanylmethyl)aniline
CID 115558381
4-chloro-3-(oxan-4-ylsulfanylmethyl)aniline
CID 62996962
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701466
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane (CID 62996772) is 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane is O=[N+]([O-])c1cc(CSC2CCOCC2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane?
The InChIKey is CNAXFHUWNWKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-11-2-1-9(7-12(11)14(15)16)8-18-10-3-5-17-6-4-10/h1-2,7,10H,3-6,8H2.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane?
4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane has a molecular weight of 287.77 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)methylsulfanyl]oxane is sourced from PubChem (CID 62996772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).