[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol

C14H12ClNO3S — CID 66347983

IUPAC[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CSc1cccc(CO)c1
InChIInChI=1S/C14H12ClNO3S/c15-12-5-4-11(14(7-12)16(18)19)9-20-13-3-1-2-10(6-13)8-17/h1-7,17H,8-9H2
InChIKeyRTKHQZJJGMBASA-UHFFFAOYSA-N
MW309.77 g/mol
LogP4.03
Rot. Bonds5

About [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol

[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol (PubChem CID 66347983) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
PubChem CID66347983
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CSc1cccc(CO)c1
InChIInChI=1S/C14H12ClNO3S/c15-12-5-4-11(14(7-12)16(18)19)9-20-13-3-1-2-10(6-13)8-17/h1-7,17H,8-9H2
InChIKeyRTKHQZJJGMBASA-UHFFFAOYSA-N
XLogP4.03
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
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

4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 55035943
2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 66348940
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
3-[(4-bromo-2-nitrophenyl)methylsulfanyl]benzoic acid
CID 114380692
1-[3-[(4-bromo-2-nitrophenyl)methylsulfanyl]phenyl]ethanol
CID 114382675
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
[4-(4-chloro-2-nitrophenoxy)-3-methylphenyl]methanol
CID 62122577
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol?
The IUPAC name of [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol (CID 66347983) is [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol.
What is the SMILES notation for [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol?
The canonical SMILES for [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol is O=[N+]([O-])c1cc(Cl)ccc1CSc1cccc(CO)c1.
What is the InChIKey of [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol?
The InChIKey is RTKHQZJJGMBASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-12-5-4-11(14(7-12)16(18)19)9-20-13-3-1-2-10(6-13)8-17/h1-7,17H,8-9H2.
What are the key properties of [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol?
[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol has a molecular weight of 309.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol is sourced from PubChem (CID 66347983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).