9-(5-chloro-2-nitrophenoxy)nonane-1-thiol

C15H22ClNO3S — CID 105344440

IUPAC9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCCCCCCCCCS
InChIInChI=1S/C15H22ClNO3S/c16-13-8-9-14(17(18)19)15(12-13)20-10-6-4-2-1-3-5-7-11-21/h8-9,12,21H,1-7,10-11H2
InChIKeyVJPWMILZIKTVJC-UHFFFAOYSA-N
MW331.86 g/mol
LogP5.29
Rot. Bonds11

About 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol

9-(5-chloro-2-nitrophenoxy)nonane-1-thiol (PubChem CID 105344440) has the molecular formula C15H22ClNO3S and a molecular weight of 331.86 g/mol. Its IUPAC name is 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol.

Molecular Properties

Compound Name9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
PubChem CID105344440
Molecular FormulaC15H22ClNO3S
Molecular Weight331.86 g/mol
Exact Mass331.10
IUPAC Name9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
SMILESO=[N+]([O-])c1ccc(Cl)cc1OCCCCCCCCCS
InChIInChI=1S/C15H22ClNO3S/c16-13-8-9-14(17(18)19)15(12-13)20-10-6-4-2-1-3-5-7-11-21/h8-9,12,21H,1-7,10-11H2
InChIKeyVJPWMILZIKTVJC-UHFFFAOYSA-N
XLogP5.29
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
1-[2-(5-chloro-2-nitrophenoxy)ethyl]-4-methylpiperazine
CID 82891988
1-[2-(5-chloro-2-nitrophenoxy)ethyl]pyridin-2-one
CID 78917327
2-[(5-chloro-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79259598
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539

Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol?
The IUPAC name of 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol (CID 105344440) is 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol.
What is the SMILES notation for 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol?
The canonical SMILES for 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol is O=[N+]([O-])c1ccc(Cl)cc1OCCCCCCCCCS.
What is the InChIKey of 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol?
The InChIKey is VJPWMILZIKTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c16-13-8-9-14(17(18)19)15(12-13)20-10-6-4-2-1-3-5-7-11-21/h8-9,12,21H,1-7,10-11H2.
What are the key properties of 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol?
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol has a molecular weight of 331.86 g/mol, XLogP of 5.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-2-nitrophenoxy)nonane-1-thiol is sourced from PubChem (CID 105344440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).