ethylsulfanylmethoxybenzene

C9H12OS — CID 54359537

IUPACethylsulfanylmethoxybenzene
SMILESCCSCOc1ccccc1
InChIInChI=1S/C9H12OS/c1-2-11-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyQOFRPLWBXQVMKL-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.78
Rot. Bonds4

About ethylsulfanylmethoxybenzene

ethylsulfanylmethoxybenzene (PubChem CID 54359537) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is ethylsulfanylmethoxybenzene.

Molecular Properties

Compound Nameethylsulfanylmethoxybenzene
PubChem CID54359537
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Nameethylsulfanylmethoxybenzene
SMILESCCSCOc1ccccc1
InChIInChI=1S/C9H12OS/c1-2-11-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyQOFRPLWBXQVMKL-UHFFFAOYSA-N
XLogP2.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethoxybenzene chloride
CID 21193593
ethoxybenzene;molecular iodine
CID 67763605
2-(2-ethoxyethylsulfanyl)ethoxybenzene
CID 112777213
1-(methylsulfanylmethoxy)-3-phenylbenzene
CID 56983250
ethoxybenzene;ethoxyethane
CID 67764259
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
CID 174846151
CID 174846151
propoxybenzene;sulfur dioxide
CID 174403655
ethane;2-methylsulfanylethoxybenzene
CID 54419236
penta-1,4-diene;pentoxybenzene
CID 174999180
ethoxybenzene tetrafluoroborate
CID 174807216

Frequently Asked Questions

What is the IUPAC name of ethylsulfanylmethoxybenzene?
The IUPAC name of ethylsulfanylmethoxybenzene (CID 54359537) is ethylsulfanylmethoxybenzene.
What is the SMILES notation for ethylsulfanylmethoxybenzene?
The canonical SMILES for ethylsulfanylmethoxybenzene is CCSCOc1ccccc1.
What is the InChIKey of ethylsulfanylmethoxybenzene?
The InChIKey is QOFRPLWBXQVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-2-11-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethylsulfanylmethoxybenzene?
ethylsulfanylmethoxybenzene has a molecular weight of 168.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylmethoxybenzene is sourced from PubChem (CID 54359537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).