2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol

C14H21ClS — CID 155577838

IUPAC2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CCS
InChIInChI=1S/C14H21ClS/c1-9(2)13-7-11(15)8-14(10(3)4)12(13)5-6-16/h7-10,16H,5-6H2,1-4H3
InChIKeyGRBYNEBKTKLYPQ-UHFFFAOYSA-N
MW256.84 g/mol
LogP5.06
Rot. Bonds4

About 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol

2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol (PubChem CID 155577838) has the molecular formula C14H21ClS and a molecular weight of 256.84 g/mol. Its IUPAC name is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol.

Molecular Properties

Compound Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol
PubChem CID155577838
Molecular FormulaC14H21ClS
Molecular Weight256.84 g/mol
Exact Mass256.11
IUPAC Name2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol
SMILESCC(C)c1cc(Cl)cc(C(C)C)c1CCS
InChIInChI=1S/C14H21ClS/c1-9(2)13-7-11(15)8-14(10(3)4)12(13)5-6-16/h7-10,16H,5-6H2,1-4H3
InChIKeyGRBYNEBKTKLYPQ-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.84
LogP ≤ 55.06
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-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol?
The IUPAC name of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol (CID 155577838) is 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol.
What is the SMILES notation for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol?
The canonical SMILES for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol is CC(C)c1cc(Cl)cc(C(C)C)c1CCS.
What is the InChIKey of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol?
The InChIKey is GRBYNEBKTKLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClS/c1-9(2)13-7-11(15)8-14(10(3)4)12(13)5-6-16/h7-10,16H,5-6H2,1-4H3.
What are the key properties of 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol?
2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol has a molecular weight of 256.84 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2,6-di(propan-2-yl)phenyl]ethanethiol is sourced from PubChem (CID 155577838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).