1-(tert-butylsulfanylmethyl)-4-methoxybenzene

C12H18OS — CID 11106642

IUPAC1-(tert-butylsulfanylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CSC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-12(2,3)14-9-10-5-7-11(13-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyDWWPNYJVBBEWCN-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.73
Rot. Bonds3

About 1-(tert-butylsulfanylmethyl)-4-methoxybenzene

1-(tert-butylsulfanylmethyl)-4-methoxybenzene (PubChem CID 11106642) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)-4-methoxybenzene
PubChem CID11106642
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(tert-butylsulfanylmethyl)-4-methoxybenzene
SMILESCOc1ccc(CSC(C)(C)C)cc1
InChIInChI=1S/C12H18OS/c1-12(2,3)14-9-10-5-7-11(13-4)8-6-10/h5-8H,9H2,1-4H3
InChIKeyDWWPNYJVBBEWCN-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(tert-butylsulfanylmethyl)-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)-4-methoxybenzene?
The IUPAC name of 1-(tert-butylsulfanylmethyl)-4-methoxybenzene (CID 11106642) is 1-(tert-butylsulfanylmethyl)-4-methoxybenzene.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)-4-methoxybenzene?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)-4-methoxybenzene is COc1ccc(CSC(C)(C)C)cc1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)-4-methoxybenzene?
The InChIKey is DWWPNYJVBBEWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-12(2,3)14-9-10-5-7-11(13-4)8-6-10/h5-8H,9H2,1-4H3.
What are the key properties of 1-(tert-butylsulfanylmethyl)-4-methoxybenzene?
1-(tert-butylsulfanylmethyl)-4-methoxybenzene has a molecular weight of 210.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)-4-methoxybenzene is sourced from PubChem (CID 11106642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).