(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide

C12H16BrNO3S — CID 25011336

IUPAC(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-10-9-17-6-7-18(15,16)14(10)8-11-2-4-12(13)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyPFTIAMFPOZWMST-JTQLQIEISA-N
MW334.24 g/mol
LogP2.00
Rot. Bonds2

About (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011336) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011336
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO3S/c1-10-9-17-6-7-18(15,16)14(10)8-11-2-4-12(13)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyPFTIAMFPOZWMST-JTQLQIEISA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24789290
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816457
6-Ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816459
5-[(3-Methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816499
5-Benzyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816509
(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24819027
ethyl (3R)-2-[(2-bromophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 45479952
(6S)-5-benzyl-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747381
(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747421

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011336) is (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide is C[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is PFTIAMFPOZWMST-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-10-9-17-6-7-18(15,16)14(10)8-11-2-4-12(13)5-3-11/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 334.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).