6-phenoxyhexane-1-thiol

C12H18OS — CID 11298778

IUPAC6-phenoxyhexane-1-thiol
SMILESSCCCCCCOc1ccccc1
InChIInChI=1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2
InChIKeyQUBILGABLBGKPV-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.56
Rot. Bonds7

About 6-phenoxyhexane-1-thiol

6-phenoxyhexane-1-thiol (PubChem CID 11298778) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 6-phenoxyhexane-1-thiol.

Molecular Properties

Compound Name6-phenoxyhexane-1-thiol
PubChem CID11298778
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name6-phenoxyhexane-1-thiol
SMILESSCCCCCCOc1ccccc1
InChIInChI=1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2
InChIKeyQUBILGABLBGKPV-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Diphenyl Ether
CID 7583
Phenetole
CID 7674
Butyl phenyl ether
CID 14311
1,2-Diphenoxyethane
CID 7713
Benzene, (2-chloroethoxy)-
CID 12156
p-Methoxyphenetole
CID 78760
Benzene, (2-bromoethoxy)-
CID 68526
1,4-Diethoxybenzene
CID 67150
Allyl phenyl ether
CID 74458
Benzene, propoxy-
CID 12155
Phenyl vinyl ether
CID 69840
Bis(2-phenoxyethyl)ether
CID 221769

Frequently Asked Questions

What is the IUPAC name of 6-phenoxyhexane-1-thiol?
The IUPAC name of 6-phenoxyhexane-1-thiol (CID 11298778) is 6-phenoxyhexane-1-thiol.
What is the SMILES notation for 6-phenoxyhexane-1-thiol?
The canonical SMILES for 6-phenoxyhexane-1-thiol is SCCCCCCOc1ccccc1.
What is the InChIKey of 6-phenoxyhexane-1-thiol?
The InChIKey is QUBILGABLBGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c14-11-7-2-1-6-10-13-12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2.
What are the key properties of 6-phenoxyhexane-1-thiol?
6-phenoxyhexane-1-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenoxyhexane-1-thiol is sourced from PubChem (CID 11298778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).