[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol

C11H16S3 — CID 20502908

IUPAC[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol
SMILESCc1c(CS)cc(CS)c(C)c1CS
InChIInChI=1S/C11H16S3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3,12-14H,4-6H2,1-2H3
InChIKeyXUORRUMDDRCHST-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.59
Rot. Bonds3

About [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol

[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol (PubChem CID 20502908) has the molecular formula C11H16S3 and a molecular weight of 244.45 g/mol. Its IUPAC name is [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol
PubChem CID20502908
Molecular FormulaC11H16S3
Molecular Weight244.45 g/mol
Exact Mass244.04
IUPAC Name[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol
SMILESCc1c(CS)cc(CS)c(C)c1CS
InChIInChI=1S/C11H16S3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3,12-14H,4-6H2,1-2H3
InChIKeyXUORRUMDDRCHST-UHFFFAOYSA-N
XLogP3.59
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol (CID 20502908) is [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol is Cc1c(CS)cc(CS)c(C)c1CS.
What is the InChIKey of [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is XUORRUMDDRCHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S3/c1-7-9(4-12)3-10(5-13)8(2)11(7)6-14/h3,12-14H,4-6H2,1-2H3.
What are the key properties of [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol?
[2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 244.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-3,5-bis(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 20502908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).