O-tert-butyl 2-phenylethanethioate

C12H16OS — CID 101403066

IUPACO-tert-butyl 2-phenylethanethioate
SMILESCC(C)(C)OC(=S)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyJNULKGNPGXKZAQ-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.37
Rot. Bonds2

About O-tert-butyl 2-phenylethanethioate

O-tert-butyl 2-phenylethanethioate (PubChem CID 101403066) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is O-tert-butyl 2-phenylethanethioate.

Molecular Properties

Compound NameO-tert-butyl 2-phenylethanethioate
PubChem CID101403066
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC NameO-tert-butyl 2-phenylethanethioate
SMILESCC(C)(C)OC(=S)Cc1ccccc1
InChIInChI=1S/C12H16OS/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyJNULKGNPGXKZAQ-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpropane-2-thione
CID 19915653
O-tert-butyl benzenecarbothioate
CID 56986939
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
O-nitro 2-phenylethanethioate
CID 139654311
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
ethane;2-phenylethanedithioic acid
CID 144720057
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
tert-butyl N-[[(Z)-1-phenylbut-2-en-2-yl]amino]carbamate
CID 21186039
tert-butyl N-[2-methyl-1-[(2-phenylacetyl)amino]prop-1-enyl]carbamate
CID 176957250
(Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-2-enoic acid
CID 15408414
(E)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-5-phenylpent-2-enoic acid
CID 101391400
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 2-phenylethanethioate?
The IUPAC name of O-tert-butyl 2-phenylethanethioate (CID 101403066) is O-tert-butyl 2-phenylethanethioate.
What is the SMILES notation for O-tert-butyl 2-phenylethanethioate?
The canonical SMILES for O-tert-butyl 2-phenylethanethioate is CC(C)(C)OC(=S)Cc1ccccc1.
What is the InChIKey of O-tert-butyl 2-phenylethanethioate?
The InChIKey is JNULKGNPGXKZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,3)13-11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of O-tert-butyl 2-phenylethanethioate?
O-tert-butyl 2-phenylethanethioate has a molecular weight of 208.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 2-phenylethanethioate is sourced from PubChem (CID 101403066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).