ethane;(4-methoxyphenyl)methanethiol

C12H22OS — CID 143963839

IUPACethane;(4-methoxyphenyl)methanethiol
SMILESCC.CC.COc1ccc(CS)cc1
InChIInChI=1S/C8H10OS.2C2H6/c1-9-8-4-2-7(6-10)3-5-8;2*1-2/h2-5,10H,6H2,1H3;2*1-2H3
InChIKeyINPJOSQTUSYZDX-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.18
Rot. Bonds2

About ethane;(4-methoxyphenyl)methanethiol

ethane;(4-methoxyphenyl)methanethiol (PubChem CID 143963839) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is ethane;(4-methoxyphenyl)methanethiol.

Molecular Properties

Compound Nameethane;(4-methoxyphenyl)methanethiol
PubChem CID143963839
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Nameethane;(4-methoxyphenyl)methanethiol
SMILESCC.CC.COc1ccc(CS)cc1
InChIInChI=1S/C8H10OS.2C2H6/c1-9-8-4-2-7(6-10)3-5-8;2*1-2/h2-5,10H,6H2,1H3;2*1-2H3
InChIKeyINPJOSQTUSYZDX-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.18
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

(6-methoxynaphthalen-2-yl)methanethiol
CID 79884829
ethane;1-methoxy-4-propylbenzene
CID 142085762
CID 175604529
CID 175604529
(4-methoxyphenyl)methanol
CID 7738
6-(4-methoxyphenyl)hexane-1-thiol
CID 10799192
[4-(5-methoxy-2-phenylphenyl)phenyl]methanethiol
CID 91537786
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
(3-methoxyphenyl)methanethiol
CID 10749403
bromomethylbenzene;1-(bromomethyl)-4-methoxybenzene
CID 70390972
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
ethane;N-iodo-1-(4-methoxyphenyl)methanamine
CID 142382613

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methoxyphenyl)methanethiol?
The IUPAC name of ethane;(4-methoxyphenyl)methanethiol (CID 143963839) is ethane;(4-methoxyphenyl)methanethiol.
What is the SMILES notation for ethane;(4-methoxyphenyl)methanethiol?
The canonical SMILES for ethane;(4-methoxyphenyl)methanethiol is CC.CC.COc1ccc(CS)cc1.
What is the InChIKey of ethane;(4-methoxyphenyl)methanethiol?
The InChIKey is INPJOSQTUSYZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS.2C2H6/c1-9-8-4-2-7(6-10)3-5-8;2*1-2/h2-5,10H,6H2,1H3;2*1-2H3.
What are the key properties of ethane;(4-methoxyphenyl)methanethiol?
ethane;(4-methoxyphenyl)methanethiol has a molecular weight of 214.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methoxyphenyl)methanethiol is sourced from PubChem (CID 143963839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).