3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol

C13H19NO4S — CID 83013490

IUPAC3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
SMILESCC(C)Oc1cc(SC(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4S/c1-9(2)18-13-8-11(19-10(3)6-7-15)4-5-12(13)14(16)17/h4-5,8-10,15H,6-7H2,1-3H3
InChIKeyJLMRZTLKKBPIQZ-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.24
Rot. Bonds7

About 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol

3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol (PubChem CID 83013490) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
PubChem CID83013490
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
SMILESCC(C)Oc1cc(SC(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4S/c1-9(2)18-13-8-11(19-10(3)6-7-15)4-5-12(13)14(16)17/h4-5,8-10,15H,6-7H2,1-3H3
InChIKeyJLMRZTLKKBPIQZ-UHFFFAOYSA-N
XLogP3.24
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol?
The IUPAC name of 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol (CID 83013490) is 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol is CC(C)Oc1cc(SC(C)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol?
The InChIKey is JLMRZTLKKBPIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)18-13-8-11(19-10(3)6-7-15)4-5-12(13)14(16)17/h4-5,8-10,15H,6-7H2,1-3H3.
What are the key properties of 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol?
3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol has a molecular weight of 285.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 83013490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).