(1S)-1-(2-methoxyphenyl)ethanethiol

C9H12OS — CID 28974918

IUPAC(1S)-1-(2-methoxyphenyl)ethanethiol
SMILESCOc1ccccc1[C@H](C)S
InChIInChI=1S/C9H12OS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-7,11H,1-2H3/t7-/m0/s1
InChIKeyASQWTYWCNJJRAW-ZETCQYMHSA-N
MW168.26 g/mol
LogP2.69
Rot. Bonds2

About (1S)-1-(2-methoxyphenyl)ethanethiol

(1S)-1-(2-methoxyphenyl)ethanethiol (PubChem CID 28974918) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (1S)-1-(2-methoxyphenyl)ethanethiol.

Molecular Properties

Compound Name(1S)-1-(2-methoxyphenyl)ethanethiol
PubChem CID28974918
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(1S)-1-(2-methoxyphenyl)ethanethiol
SMILESCOc1ccccc1[C@H](C)S
InChIInChI=1S/C9H12OS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-7,11H,1-2H3/t7-/m0/s1
InChIKeyASQWTYWCNJJRAW-ZETCQYMHSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.69
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

ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
[(1S)-1-(2-methoxyphenyl)ethyl]phosphane
CID 130462203
(1R)-1-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]ethanamine
CID 11346678
1-(3-chlorobutan-2-yl)-2-methoxybenzene
CID 66470656
1-methoxy-2-[(1R)-1-propan-2-yloxyethyl]benzene
CID 10750337
1-(3-bromobutan-2-yl)-2-methoxybenzene
CID 66469864
1-[disulfanyl-(2-methoxyphenyl)methyl]-2-methoxybenzene
CID 18915942
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
1-methoxy-2-(2,2,4,4-tetramethylpentan-3-yl)benzene
CID 173474378
(1R)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1-phenylethanamine
CID 13234523
2-methoxybenzenethiol;sulfane
CID 141393821

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-methoxyphenyl)ethanethiol?
The IUPAC name of (1S)-1-(2-methoxyphenyl)ethanethiol (CID 28974918) is (1S)-1-(2-methoxyphenyl)ethanethiol.
What is the SMILES notation for (1S)-1-(2-methoxyphenyl)ethanethiol?
The canonical SMILES for (1S)-1-(2-methoxyphenyl)ethanethiol is COc1ccccc1[C@H](C)S.
What is the InChIKey of (1S)-1-(2-methoxyphenyl)ethanethiol?
The InChIKey is ASQWTYWCNJJRAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(11)8-5-3-4-6-9(8)10-2/h3-7,11H,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-(2-methoxyphenyl)ethanethiol?
(1S)-1-(2-methoxyphenyl)ethanethiol has a molecular weight of 168.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-methoxyphenyl)ethanethiol is sourced from PubChem (CID 28974918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).