S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate

C18H27BrOS — CID 11383137

IUPACS-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
SMILESCC(Br)C(=O)Sc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H27BrOS/c1-10(2)14-8-15(11(3)4)17(16(9-14)12(5)6)21-18(20)13(7)19/h8-13H,1-7H3
InChIKeyWUWZTTIBDXGOMN-UHFFFAOYSA-N
MW371.38 g/mol
LogP6.46
Rot. Bonds5

About S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate

S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate (PubChem CID 11383137) has the molecular formula C18H27BrOS and a molecular weight of 371.38 g/mol. Its IUPAC name is S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate.

Molecular Properties

Compound NameS-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
PubChem CID11383137
Molecular FormulaC18H27BrOS
Molecular Weight371.38 g/mol
Exact Mass370.10
IUPAC NameS-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
SMILESCC(Br)C(=O)Sc1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H27BrOS/c1-10(2)14-8-15(11(3)4)17(16(9-14)12(5)6)21-18(20)13(7)19/h8-13H,1-7H3
InChIKeyWUWZTTIBDXGOMN-UHFFFAOYSA-N
XLogP6.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.38
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 101154775
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate
CID 102047495
bis[2,4,6-tri(propan-2-yl)phenyl]borinic acid
CID 139174643
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
2-bromo-3,5-di(propan-2-yl)phenol
CID 11550631
lithium;2-methanidylpropane;phosphanyl-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 174463953
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
lithium 2,4,6-tri(propan-2-yl)benzenesulfinate
CID 23661810

Frequently Asked Questions

What is the IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate?
The IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate (CID 11383137) is S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate.
What is the SMILES notation for S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate?
The canonical SMILES for S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate is CC(Br)C(=O)Sc1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate?
The InChIKey is WUWZTTIBDXGOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrOS/c1-10(2)14-8-15(11(3)4)17(16(9-14)12(5)6)21-18(20)13(7)19/h8-13H,1-7H3.
What are the key properties of S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate?
S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate has a molecular weight of 371.38 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate is sourced from PubChem (CID 11383137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).