3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol

C12H17NO4S — CID 66137956

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc(CSC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4S/c1-9(5-6-14)18-8-10-3-4-12(17-2)11(7-10)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyWAGPXYPRGWEQDS-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.61
Rot. Bonds7

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol (PubChem CID 66137956) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
PubChem CID66137956
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc(CSC(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17NO4S/c1-9(5-6-14)18-8-10-3-4-12(17-2)11(7-10)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyWAGPXYPRGWEQDS-UHFFFAOYSA-N
XLogP2.61
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.61
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-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
CID 66138078
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
3-[[(4-methoxy-3-nitrophenyl)methylamino]methyl]hexan-1-ol
CID 103707788
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
CID 53347640
N-(1-hydroxypentan-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115755182

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol (CID 66137956) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol is COc1ccc(CSC(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol?
The InChIKey is WAGPXYPRGWEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-9(5-6-14)18-8-10-3-4-12(17-2)11(7-10)13(15)16/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol has a molecular weight of 271.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66137956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).