S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate

C15H22OS — CID 126559492

IUPACS-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
SMILESCC(C)Cc1ccccc1C(=O)SC(C)(C)C
InChIInChI=1S/C15H22OS/c1-11(2)10-12-8-6-7-9-13(12)14(16)17-15(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyZALVBYDIGNIEBI-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.56
Rot. Bonds3

About S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate

S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate (PubChem CID 126559492) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate.

Molecular Properties

Compound NameS-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
PubChem CID126559492
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC NameS-tert-butyl 2-(2-methylpropyl)benzenecarbothioate
SMILESCC(C)Cc1ccccc1C(=O)SC(C)(C)C
InChIInChI=1S/C15H22OS/c1-11(2)10-12-8-6-7-9-13(12)14(16)17-15(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyZALVBYDIGNIEBI-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropyl)benzenecarboperoxoic acid
CID 87614566
1-[2-(2,3,3-trimethylbutyl)phenyl]ethanone
CID 164668619
bis[[2-(2-methylpropyl)phenyl]methyl] benzene-1,2-dicarboxylate
CID 66626911
carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropyl)benzoate
CID 166873105
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
methyl 2-hydroxy-3-(2-methylpropyl)benzoate
CID 16754220
2-(2-methylpropyl)phenol;propane
CID 158609255
1-chloro-2-methylpropane;methane;2-methyl-1-[2-(2-methylpropyl)phenyl]propan-1-one;2-methyl-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 159064211
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2-(2-methylpropyl)benzamide
CID 119047123
1-[(methyldisulfanyl)methyl]-2-(2-methylpropyl)benzene
CID 129072158

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate?
The IUPAC name of S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate (CID 126559492) is S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate.
What is the SMILES notation for S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate?
The canonical SMILES for S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate is CC(C)Cc1ccccc1C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate?
The InChIKey is ZALVBYDIGNIEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-11(2)10-12-8-6-7-9-13(12)14(16)17-15(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate?
S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate has a molecular weight of 250.41 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-(2-methylpropyl)benzenecarbothioate is sourced from PubChem (CID 126559492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).