(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

C15H17BrN2O3S — CID 44601992

IUPAC(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O
InChIInChI=1S/C15H17BrN2O3S/c1-3-8-17-9-10-22(20,21)18(12(2)15(17)19)11-13-4-6-14(16)7-5-13/h1,4-7,12H,8-11H2,2H3/t12-/m0/s1
InChIKeyRCMKHSGYFPZUCU-LBPRGKRZSA-N
MW385.28 g/mol
LogP1.44
Rot. Bonds3

About (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one

(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (PubChem CID 44601992) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
PubChem CID44601992
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one
SMILESC#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O
InChIInChI=1S/C15H17BrN2O3S/c1-3-8-17-9-10-22(20,21)18(12(2)15(17)19)11-13-4-6-14(16)7-5-13/h1,4-7,12H,8-11H2,2H3/t12-/m0/s1
InChIKeyRCMKHSGYFPZUCU-LBPRGKRZSA-N
XLogP1.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The IUPAC name of (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one (CID 44601992) is (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is C#CCN1CCS(=O)(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
The InChIKey is RCMKHSGYFPZUCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-3-8-17-9-10-22(20,21)18(12(2)15(17)19)11-13-4-6-14(16)7-5-13/h1,4-7,12H,8-11H2,2H3/t12-/m0/s1.
What are the key properties of (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one?
(3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one has a molecular weight of 385.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4-bromophenyl)methyl]-3-methyl-1,1-dioxo-5-prop-2-ynyl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 44601992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).