tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate

C13H20ClNO2S — CID 175191733

IUPACtert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
SMILESCc1cc(Cl)sc1C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-8-6-11(14)18-10(8)7-9(2)15-12(16)17-13(3,4)5/h6,9H,7H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyVWJYWGRUPIFHSH-VIFPVBQESA-N
MW289.83 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate (PubChem CID 175191733) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
PubChem CID175191733
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Nametert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate
SMILESCc1cc(Cl)sc1C[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H20ClNO2S/c1-8-6-11(14)18-10(8)7-9(2)15-12(16)17-13(3,4)5/h6,9H,7H2,1-5H3,(H,15,16)/t9-/m0/s1
InChIKeyVWJYWGRUPIFHSH-VIFPVBQESA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[3-[1-(5-chlorothiophen-2-yl)ethylamino]-2,2-difluoropropyl]carbamate
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tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate
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tert-butyl N-[(1S,2S)-1-amino-1-(3-chlorothiophen-2-yl)propan-2-yl]carbamate
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tert-butyl N-[2-[4-[(2-chlorophenyl)methyl]thiophen-2-yl]ethyl]carbamate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate (CID 175191733) is tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate is Cc1cc(Cl)sc1C[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate?
The InChIKey is VWJYWGRUPIFHSH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-8-6-11(14)18-10(8)7-9(2)15-12(16)17-13(3,4)5/h6,9H,7H2,1-5H3,(H,15,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate has a molecular weight of 289.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-chloro-3-methylthiophen-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 175191733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).