ethane;2-(3-propan-2-ylphenoxy)ethanethiol

C13H22OS — CID 144874001

IUPACethane;2-(3-propan-2-ylphenoxy)ethanethiol
SMILESCC.CC(C)c1cccc(OCCS)c1
InChIInChI=1S/C11H16OS.C2H6/c1-9(2)10-4-3-5-11(8-10)12-6-7-13;1-2/h3-5,8-9,13H,6-7H2,1-2H3;1-2H3
InChIKeyFWVRGUVPTIBRHU-UHFFFAOYSA-N
MW226.38 g/mol
LogP4.14
Rot. Bonds4

About ethane;2-(3-propan-2-ylphenoxy)ethanethiol

ethane;2-(3-propan-2-ylphenoxy)ethanethiol (PubChem CID 144874001) has the molecular formula C13H22OS and a molecular weight of 226.38 g/mol. Its IUPAC name is ethane;2-(3-propan-2-ylphenoxy)ethanethiol.

Molecular Properties

Compound Nameethane;2-(3-propan-2-ylphenoxy)ethanethiol
PubChem CID144874001
Molecular FormulaC13H22OS
Molecular Weight226.38 g/mol
Exact Mass226.14
IUPAC Nameethane;2-(3-propan-2-ylphenoxy)ethanethiol
SMILESCC.CC(C)c1cccc(OCCS)c1
InChIInChI=1S/C11H16OS.C2H6/c1-9(2)10-4-3-5-11(8-10)12-6-7-13;1-2/h3-5,8-9,13H,6-7H2,1-2H3;1-2H3
InChIKeyFWVRGUVPTIBRHU-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 60627673
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 55088741
tert-butyl-[2-(3-propan-2-ylphenoxy)ethyl]azanium
CID 2263110
2-amino-2-methyl-5-(3-propan-2-ylphenoxy)pentan-1-ol
CID 64802030
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 55088692

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-propan-2-ylphenoxy)ethanethiol?
The IUPAC name of ethane;2-(3-propan-2-ylphenoxy)ethanethiol (CID 144874001) is ethane;2-(3-propan-2-ylphenoxy)ethanethiol.
What is the SMILES notation for ethane;2-(3-propan-2-ylphenoxy)ethanethiol?
The canonical SMILES for ethane;2-(3-propan-2-ylphenoxy)ethanethiol is CC.CC(C)c1cccc(OCCS)c1.
What is the InChIKey of ethane;2-(3-propan-2-ylphenoxy)ethanethiol?
The InChIKey is FWVRGUVPTIBRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS.C2H6/c1-9(2)10-4-3-5-11(8-10)12-6-7-13;1-2/h3-5,8-9,13H,6-7H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(3-propan-2-ylphenoxy)ethanethiol?
ethane;2-(3-propan-2-ylphenoxy)ethanethiol has a molecular weight of 226.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-propan-2-ylphenoxy)ethanethiol is sourced from PubChem (CID 144874001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).