2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol

C18H30S — CID 134546600

IUPAC2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol
SMILESCc1cc(C)c(C(C)C(C)(C)C)c(C(C)(C)C)c1S
InChIInChI=1S/C18H30S/c1-11-10-12(2)16(19)15(18(7,8)9)14(11)13(3)17(4,5)6/h10,13,19H,1-9H3
InChIKeyJOEHYHUEWUEWTA-UHFFFAOYSA-N
MW278.50 g/mol
LogP6.04
Rot. Bonds1

About 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol

2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol (PubChem CID 134546600) has the molecular formula C18H30S and a molecular weight of 278.50 g/mol. Its IUPAC name is 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol.

Molecular Properties

Compound Name2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol
PubChem CID134546600
Molecular FormulaC18H30S
Molecular Weight278.50 g/mol
Exact Mass278.21
IUPAC Name2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol
SMILESCc1cc(C)c(C(C)C(C)(C)C)c(C(C)(C)C)c1S
InChIInChI=1S/C18H30S/c1-11-10-12(2)16(19)15(18(7,8)9)14(11)13(3)17(4,5)6/h10,13,19H,1-9H3
InChIKeyJOEHYHUEWUEWTA-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol?
The IUPAC name of 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol (CID 134546600) is 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol.
What is the SMILES notation for 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol?
The canonical SMILES for 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol is Cc1cc(C)c(C(C)C(C)(C)C)c(C(C)(C)C)c1S.
What is the InChIKey of 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol?
The InChIKey is JOEHYHUEWUEWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-11-10-12(2)16(19)15(18(7,8)9)14(11)13(3)17(4,5)6/h10,13,19H,1-9H3.
What are the key properties of 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol?
2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol has a molecular weight of 278.50 g/mol, XLogP of 6.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(3,3-dimethylbutan-2-yl)-4,6-dimethylbenzenethiol is sourced from PubChem (CID 134546600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).