[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol

C11H16S2 — CID 688238

IUPAC[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1cc(C)c(CS)c(C)c1CS
InChIInChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3
InChIKeyFDLRLJPEBZYMMO-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.47
Rot. Bonds2

About [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol

[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol (PubChem CID 688238) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
PubChem CID688238
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol
SMILESCc1cc(C)c(CS)c(C)c1CS
InChIInChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3
InChIKeyFDLRLJPEBZYMMO-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol (CID 688238) is [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol is Cc1cc(C)c(CS)c(C)c1CS.
What is the InChIKey of [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is FDLRLJPEBZYMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-7-4-8(2)11(6-13)9(3)10(7)5-12/h4,12-13H,5-6H2,1-3H3.
What are the key properties of [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol?
[2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 212.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trimethyl-3-(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 688238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).