benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate

C17H18BrNO4S — CID 121277770

IUPACbenzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
SMILESO=C(N=S(=O)(CCCO)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C17H18BrNO4S/c18-15-7-9-16(10-8-15)24(22,12-4-11-20)19-17(21)23-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2
InChIKeyYTHIEXNDXXRFKL-UHFFFAOYSA-N
MW412.31 g/mol
LogP4.00
Rot. Bonds6

About benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate

benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate (PubChem CID 121277770) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
PubChem CID121277770
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Namebenzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate
SMILESO=C(N=S(=O)(CCCO)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C17H18BrNO4S/c18-15-7-9-16(10-8-15)24(22,12-4-11-20)19-17(21)23-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2
InChIKeyYTHIEXNDXXRFKL-UHFFFAOYSA-N
XLogP4.00
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-azidopropyl-(4-bromophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 121277772
benzyl (NE)-N-[(4-bromophenyl)-methyl-λ4-sulfanylidene]carbamate
CID 24950005
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 4-bromobenzoate
CID 603177
benzyl (2R)-2-(4-bromophenyl)sulfonylaziridine-2-carboxylate
CID 177491748
benzyl N-(aminomethylidene)carbamate
CID 54386211
benzyl 5-hydroxypentanoate
CID 19788674
benzyl N-(triphenyl-λ5-phosphanylidene)carbamate
CID 10916618
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
4-bromo-N-phenylmethoxybenzenesulfonamide
CID 45378388
tert-butyl N-[(4-methylphenyl)-oxo-(2-phenylethyl)-λ6-sulfanylidene]carbamate
CID 122366374
benzyl (NE)-N-[(3-bromophenyl)methylidene]carbamate
CID 57327279

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate (CID 121277770) is benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate is O=C(N=S(=O)(CCCO)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is YTHIEXNDXXRFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c18-15-7-9-16(10-8-15)24(22,12-4-11-20)19-17(21)23-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2.
What are the key properties of benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate?
benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 412.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-bromophenyl)-(3-hydroxypropyl)-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 121277770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).