ethylsulfanyl(phenoxy)methanethiol

C9H12OS2 — CID 163994209

IUPACethylsulfanyl(phenoxy)methanethiol
SMILESCCSC(S)Oc1ccccc1
InChIInChI=1S/C9H12OS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKeyUDHAYCVPNHYCKK-UHFFFAOYSA-N
MW200.33 g/mol
LogP3.03
Rot. Bonds4

About ethylsulfanyl(phenoxy)methanethiol

ethylsulfanyl(phenoxy)methanethiol (PubChem CID 163994209) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is ethylsulfanyl(phenoxy)methanethiol.

Molecular Properties

Compound Nameethylsulfanyl(phenoxy)methanethiol
PubChem CID163994209
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Nameethylsulfanyl(phenoxy)methanethiol
SMILESCCSC(S)Oc1ccccc1
InChIInChI=1S/C9H12OS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3
InChIKeyUDHAYCVPNHYCKK-UHFFFAOYSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 53.03
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

(1R)-1-phenoxypentane-1-thiol
CID 134536551
undecan-6-yloxybenzene
CID 130316504
ethylsulfanylmethoxybenzene
CID 54359537
1-phenoxypentan-1-amine
CID 68557687
tetracosan-8-yloxybenzene
CID 154135377
[3-methyl-1-(3-methyl-2-phenoxypentyl)sulfanylpentan-2-yl]oxybenzene
CID 151891928
hex-5-en-3-yloxybenzene
CID 174866865
decan-2-yloxybenzene
CID 12838331
[(2R,3R)-3-deuteriopentan-2-yl]oxybenzene
CID 25240077
1-phenoxybutane-1,2-diol
CID 19866542
tributyl(phenoxy)phosphanium
CID 23415293
1-phenoxypropane-1,2-diol
CID 22140567

Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl(phenoxy)methanethiol?
The IUPAC name of ethylsulfanyl(phenoxy)methanethiol (CID 163994209) is ethylsulfanyl(phenoxy)methanethiol.
What is the SMILES notation for ethylsulfanyl(phenoxy)methanethiol?
The canonical SMILES for ethylsulfanyl(phenoxy)methanethiol is CCSC(S)Oc1ccccc1.
What is the InChIKey of ethylsulfanyl(phenoxy)methanethiol?
The InChIKey is UDHAYCVPNHYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3.
What are the key properties of ethylsulfanyl(phenoxy)methanethiol?
ethylsulfanyl(phenoxy)methanethiol has a molecular weight of 200.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl(phenoxy)methanethiol is sourced from PubChem (CID 163994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).