(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide

C12H18BrNOS — CID 86732639

IUPAC(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNOS/c1-9(14-16(15)12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3/t9-,16-/m0/s1
InChIKeyBCTQQEODTYYHOS-FVMDXXJSSA-N
MW304.25 g/mol
LogP3.56
Rot. Bonds3

About (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 86732639) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID86732639
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrNOS/c1-9(14-16(15)12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3/t9-,16-/m0/s1
InChIKeyBCTQQEODTYYHOS-FVMDXXJSSA-N
XLogP3.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(S)-N-[(1R)-1-(7-bromonaphthalen-2-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 118582712
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707
N-[(4-bromophenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 89462500
N-[(1R,2R)-1,2-bis(4-bromophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 53241861
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 69247038
(R)-2-methyl-N-[(1S)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]propane-2-sulfinamide
CID 90347560
(R)-N-[(1S)-1-(4-bromo-3-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 176890367
N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 139530916
N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 86640807
(R)-N-[(1S)-1-(2-bromo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 59278411
tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 86732639) is (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide is C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is BCTQQEODTYYHOS-FVMDXXJSSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-9(14-16(15)12(2,3)4)10-5-7-11(13)8-6-10/h5-9,14H,1-4H3/t9-,16-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 304.25 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86732639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).