1-(1-phenylpropoxy)ethanethiol

C11H16OS — CID 126486623

IUPAC1-(1-phenylpropoxy)ethanethiol
SMILESCCC(OC(C)S)c1ccccc1
InChIInChI=1S/C11H16OS/c1-3-11(12-9(2)13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3
InChIKeyOSJKXGNAZMOXDX-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.43
Rot. Bonds4

About 1-(1-phenylpropoxy)ethanethiol

1-(1-phenylpropoxy)ethanethiol (PubChem CID 126486623) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-(1-phenylpropoxy)ethanethiol.

Molecular Properties

Compound Name1-(1-phenylpropoxy)ethanethiol
PubChem CID126486623
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name1-(1-phenylpropoxy)ethanethiol
SMILESCCC(OC(C)S)c1ccccc1
InChIInChI=1S/C11H16OS/c1-3-11(12-9(2)13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3
InChIKeyOSJKXGNAZMOXDX-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-phenylpropoxy)ethane-1,2-diol
CID 68934607
dimethyl-bis(1-phenylpropoxy)silane
CID 91741555
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-(trifluoromethoxy)propylbenzene
CID 174717015
[(2R,3S)-3-methylpentan-2-yl]benzene
CID 142488362
O-(1-phenylpropyl) methylsulfanylmethanethioate
CID 86183246
1-pentoxypropylbenzene
CID 57033372
2-butan-2-yloxy-N-ethyl-2-phenylethanamine
CID 62108738
methanamine;1-methyl-2-(1-phenylpropoxy)benzene;hydrochloride
CID 175100899
1-phosphanylsulfonyloxypropylbenzene
CID 174794553
2-ethoxy-2-phenylethanethiol
CID 151400804
1-phenylpropyl 2-hydroxyacetate
CID 174847309

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpropoxy)ethanethiol?
The IUPAC name of 1-(1-phenylpropoxy)ethanethiol (CID 126486623) is 1-(1-phenylpropoxy)ethanethiol.
What is the SMILES notation for 1-(1-phenylpropoxy)ethanethiol?
The canonical SMILES for 1-(1-phenylpropoxy)ethanethiol is CCC(OC(C)S)c1ccccc1.
What is the InChIKey of 1-(1-phenylpropoxy)ethanethiol?
The InChIKey is OSJKXGNAZMOXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-3-11(12-9(2)13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3.
What are the key properties of 1-(1-phenylpropoxy)ethanethiol?
1-(1-phenylpropoxy)ethanethiol has a molecular weight of 196.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpropoxy)ethanethiol is sourced from PubChem (CID 126486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).