2-[methoxy(phenyl)methyl]sulfanylethanethiol

C10H14OS2 — CID 163543768

IUPAC2-[methoxy(phenyl)methyl]sulfanylethanethiol
SMILESCOC(SCCS)c1ccccc1
InChIInChI=1S/C10H14OS2/c1-11-10(13-8-7-12)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyFDGYCPIIGQKXGJ-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.99
Rot. Bonds5

About 2-[methoxy(phenyl)methyl]sulfanylethanethiol

2-[methoxy(phenyl)methyl]sulfanylethanethiol (PubChem CID 163543768) has the molecular formula C10H14OS2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]sulfanylethanethiol.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]sulfanylethanethiol
PubChem CID163543768
Molecular FormulaC10H14OS2
Molecular Weight214.35 g/mol
Exact Mass214.05
IUPAC Name2-[methoxy(phenyl)methyl]sulfanylethanethiol
SMILESCOC(SCCS)c1ccccc1
InChIInChI=1S/C10H14OS2/c1-11-10(13-8-7-12)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3
InChIKeyFDGYCPIIGQKXGJ-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(1-phenylpropan-2-ylsulfanyl)ethanethiol
CID 121218225
ethane;2-phenylsulfanylethanethiol
CID 142910826
[disulfanyl(2-methoxyethoxy)methyl]benzene
CID 169266933
(1R)-3,3-dimethoxy-1-phenylpropan-1-ol
CID 11687059
[(1R)-1-bromo-3-methoxypropyl]benzene
CID 129389905
[(1R)-1-bromo-2,2-dimethoxyethyl]benzene
CID 129364228
2-benzhydrylsulfanyl-N,N-dimethylethanamine
CID 3028320
benzene;2-methoxy-1-phenylethanol
CID 174622919
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
(2R)-2-methoxy-2-phenylethanol
CID 6950345
[2-bromoethylsulfanyl(phenyl)methyl]benzene
CID 90389506
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]sulfanylethanethiol?
The IUPAC name of 2-[methoxy(phenyl)methyl]sulfanylethanethiol (CID 163543768) is 2-[methoxy(phenyl)methyl]sulfanylethanethiol.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]sulfanylethanethiol?
The canonical SMILES for 2-[methoxy(phenyl)methyl]sulfanylethanethiol is COC(SCCS)c1ccccc1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]sulfanylethanethiol?
The InChIKey is FDGYCPIIGQKXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS2/c1-11-10(13-8-7-12)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3.
What are the key properties of 2-[methoxy(phenyl)methyl]sulfanylethanethiol?
2-[methoxy(phenyl)methyl]sulfanylethanethiol has a molecular weight of 214.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]sulfanylethanethiol is sourced from PubChem (CID 163543768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).