tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane

C13H20BrNO2S — CID 158971973

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.S
InChIInChI=1S/C13H18BrNO2.H2S/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;/h5-9H,1-4H3,(H,15,16);1H2/t9-;/m0./s1
InChIKeyJNXSCNABMNFQFK-FVGYRXGTSA-N
MW334.28 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane

tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane (PubChem CID 158971973) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
PubChem CID158971973
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.S
InChIInChI=1S/C13H18BrNO2.H2S/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;/h5-9H,1-4H3,(H,15,16);1H2/t9-;/m0./s1
InChIKeyJNXSCNABMNFQFK-FVGYRXGTSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
CID 106707193
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane (CID 158971973) is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.S.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane?
The InChIKey is JNXSCNABMNFQFK-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H18BrNO2.H2S/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;/h5-9H,1-4H3,(H,15,16);1H2/t9-;/m0./s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane?
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane has a molecular weight of 334.28 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane is sourced from PubChem (CID 158971973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).