2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol

C10H13NO4S — CID 43502604

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
SMILESCOc1ccc(CSCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-15-10-3-2-8(7-16-5-4-12)6-9(10)11(13)14/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUKTHVIXPMSKTGD-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.83
Rot. Bonds6

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol (PubChem CID 43502604) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
PubChem CID43502604
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
SMILESCOc1ccc(CSCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4S/c1-15-10-3-2-8(7-16-5-4-12)6-9(10)11(13)14/h2-3,6,12H,4-5,7H2,1H3
InChIKeyUKTHVIXPMSKTGD-UHFFFAOYSA-N
XLogP1.83
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
2-[(4-amino-3-nitrophenyl)methylsulfanyl]ethanol
CID 62188441
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]ethanol
CID 62252510
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol (CID 43502604) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol is COc1ccc(CSCCO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol?
The InChIKey is UKTHVIXPMSKTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10-3-2-8(7-16-5-4-12)6-9(10)11(13)14/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol has a molecular weight of 243.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol is sourced from PubChem (CID 43502604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).