ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate

C18H22BrNO2S — CID 175354339

IUPACethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c(S)c1.CCc1ccccc1
InChIInChI=1S/C10H12BrNO2S.C8H10/c1-6(2)14-10(13)12-7-3-4-8(11)9(15)5-7;1-2-8-6-4-3-5-7-8/h3-6,15H,1-2H3,(H,12,13);3-7H,2H2,1H3
InChIKeyXQEIDJWXKKDFQV-UHFFFAOYSA-N
MW396.35 g/mol
LogP5.94
Rot. Bonds3

About ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate

ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate (PubChem CID 175354339) has the molecular formula C18H22BrNO2S and a molecular weight of 396.35 g/mol. Its IUPAC name is ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate.

Molecular Properties

Compound Nameethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate
PubChem CID175354339
Molecular FormulaC18H22BrNO2S
Molecular Weight396.35 g/mol
Exact Mass395.06
IUPAC Nameethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate
SMILESCC(C)OC(=O)Nc1ccc(Br)c(S)c1.CCc1ccccc1
InChIInChI=1S/C10H12BrNO2S.C8H10/c1-6(2)14-10(13)12-7-3-4-8(11)9(15)5-7;1-2-8-6-4-3-5-7-8/h3-6,15H,1-2H3,(H,12,13);3-7H,2H2,1H3
InChIKeyXQEIDJWXKKDFQV-UHFFFAOYSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
3-[3-(propan-2-yloxycarbonylamino)phenyl]propanoic acid
CID 113290372
propan-2-yl N-(4-bromo-3-tert-butylsulfonylphenyl)carbamate
CID 166513639
5-(propan-2-yloxycarbonylamino)-2-propan-2-yloxycarbonyloxybenzoic acid
CID 139740995
propan-2-yl N-(3-propan-2-ylphenyl)carbamate
CID 15649383
propan-2-yl N-[3-methyl-5-(propan-2-yloxycarbonylamino)phenyl]carbamate
CID 137476904
propan-2-yl N-[3-[(cyclopropylamino)methyl]phenyl]carbamate
CID 106911597
propan-2-yl 3-[(2-phenylacetyl)amino]benzoate
CID 23905172
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
methyl N-(3-bromo-4-ethylphenyl)carbamate
CID 150278306
2-[4-(propan-2-yloxycarbonylamino)phenoxy]acetic acid
CID 63772697

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate?
The IUPAC name of ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate (CID 175354339) is ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate.
What is the SMILES notation for ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate?
The canonical SMILES for ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate is CC(C)OC(=O)Nc1ccc(Br)c(S)c1.CCc1ccccc1.
What is the InChIKey of ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate?
The InChIKey is XQEIDJWXKKDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S.C8H10/c1-6(2)14-10(13)12-7-3-4-8(11)9(15)5-7;1-2-8-6-4-3-5-7-8/h3-6,15H,1-2H3,(H,12,13);3-7H,2H2,1H3.
What are the key properties of ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate?
ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate has a molecular weight of 396.35 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;propan-2-yl N-(4-bromo-3-sulfanylphenyl)carbamate is sourced from PubChem (CID 175354339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).