(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol

C10H11N5O3S — CID 78952066

IUPAC(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O3S/c1-6(16)7-3-4-9(8(5-7)15(17)18)19-10-11-12-13-14(10)2/h3-6,16H,1-2H3/t6-/m1/s1
InChIKeyFQOZOYSBVULDFZ-ZCFIWIBFSA-N
MW281.30 g/mol
LogP1.32
Rot. Bonds4

About (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol

(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol (PubChem CID 78952066) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
PubChem CID78952066
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O3S/c1-6(16)7-3-4-9(8(5-7)15(17)18)19-10-11-12-13-14(10)2/h3-6,16H,1-2H3/t6-/m1/s1
InChIKeyFQOZOYSBVULDFZ-ZCFIWIBFSA-N
XLogP1.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol (CID 78952066) is (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol is C[C@@H](O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol?
The InChIKey is FQOZOYSBVULDFZ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-6(16)7-3-4-9(8(5-7)15(17)18)19-10-11-12-13-14(10)2/h3-6,16H,1-2H3/t6-/m1/s1.
What are the key properties of (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol?
(1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol has a molecular weight of 281.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrophenyl]ethanol is sourced from PubChem (CID 78952066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).