tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate

C12H18FNO4S2 — CID 146570539

IUPACtert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate
SMILESCC(C)(C)OC(=O)N[S@@](=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C12H18FNO4S2/c1-11(2,3)18-10(15)14-20(17)9-7(13)6-8(19-9)12(4,5)16/h6,16H,1-5H3,(H,14,15)/t20-/m0/s1
InChIKeyOWUDHNSNDZWOBS-FQEVSTJZSA-N
MW323.41 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate

tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate (PubChem CID 146570539) has the molecular formula C12H18FNO4S2 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate
PubChem CID146570539
Molecular FormulaC12H18FNO4S2
Molecular Weight323.41 g/mol
Exact Mass323.07
IUPAC Nametert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate
SMILESCC(C)(C)OC(=O)N[S@@](=O)c1sc(C(C)(C)O)cc1F
InChIInChI=1S/C12H18FNO4S2/c1-11(2,3)18-10(15)14-20(17)9-7(13)6-8(19-9)12(4,5)16/h6,16H,1-5H3,(H,14,15)/t20-/m0/s1
InChIKeyOWUDHNSNDZWOBS-FQEVSTJZSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Fluoro-5-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 137459115
3-Fluoro-5-(2-hydroxypropan-2-yl)thiophene-2-sulfinamide
CID 142522466
[Amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]carbamic acid
CID 146570500
(S)-3-fluoro-5-(2-hydroxypropan-2-yl)thiophene-2-sulfinamide
CID 146570551
[3-Fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinylcarbamic acid
CID 146570580
2-[5-(Aminosulfonimidoyl)-4-fluorothiophen-2-yl]propan-2-ol
CID 146571381
[[3-Fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-(methylamino)-oxo-lambda6-sulfanylidene]urea
CID 146617433
[Amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]urea
CID 146617477
N-[amino-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-lambda6-sulfanylidene]acetamide
CID 146617691
4-Fluoro-5-(2-hydroxypropan-2-yl)thiophene-2-sulfinamide
CID 146618217
4-Fluoro-5-(2-hydroxypropan-2-yl)thiophene-2-sulfonamide
CID 146618219
2-[4-Fluoro-5-(methylsulfonimidoyl)thiophen-2-yl]propan-2-ol
CID 146618920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate?
The IUPAC name of tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate (CID 146570539) is tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate.
What is the SMILES notation for tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate?
The canonical SMILES for tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate is CC(C)(C)OC(=O)N[S@@](=O)c1sc(C(C)(C)O)cc1F.
What is the InChIKey of tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate?
The InChIKey is OWUDHNSNDZWOBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C12H18FNO4S2/c1-11(2,3)18-10(15)14-20(17)9-7(13)6-8(19-9)12(4,5)16/h6,16H,1-5H3,(H,14,15)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate?
tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate has a molecular weight of 323.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(S)-[3-fluoro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]sulfinyl]carbamate is sourced from PubChem (CID 146570539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).