6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene

C12H12BrNOS — CID 87666640

IUPAC6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CC(N=C=S)c2cc(Br)ccc2O1
InChIInChI=1S/C12H12BrNOS/c1-12(2)6-10(14-7-16)9-5-8(13)3-4-11(9)15-12/h3-5,10H,6H2,1-2H3
InChIKeyCWQXRFVGVDBZOR-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.15
Rot. Bonds1

About 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene

6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene (PubChem CID 87666640) has the molecular formula C12H12BrNOS and a molecular weight of 298.21 g/mol. Its IUPAC name is 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene
PubChem CID87666640
Molecular FormulaC12H12BrNOS
Molecular Weight298.21 g/mol
Exact Mass296.98
IUPAC Name6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene
SMILESCC1(C)CC(N=C=S)c2cc(Br)ccc2O1
InChIInChI=1S/C12H12BrNOS/c1-12(2)6-10(14-7-16)9-5-8(13)3-4-11(9)15-12/h3-5,10H,6H2,1-2H3
InChIKeyCWQXRFVGVDBZOR-UHFFFAOYSA-N
XLogP4.15
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 81480897
7-bromo-2,2-dimethyl-3,4-dihydrochromene-4-carbonitrile
CID 162342582
(4S)-7-bromo-2,2-dimethyl-3,4-dihydrochromen-4-amine
CID 97050676
7-bromo-N,2,2-trimethyl-3,4-dihydrochromen-4-amine
CID 79982958
(4S)-6-bromo-2-cyclopropyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104947179
6-bromo-2,2-di(propan-2-yl)-3,4-dihydrochromen-4-ol
CID 112743534
1-(3-bromophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155107
1-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-nitrophenyl)thiourea
CID 11604515
tert-butyl N-[(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)methyl]carbamate
CID 118996723
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
6-bromo-2,2-diethyl-3,4-dihydrochromen-4-amine
CID 114709977

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene?
The IUPAC name of 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene (CID 87666640) is 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene.
What is the SMILES notation for 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene?
The canonical SMILES for 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene is CC1(C)CC(N=C=S)c2cc(Br)ccc2O1.
What is the InChIKey of 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene?
The InChIKey is CWQXRFVGVDBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNOS/c1-12(2)6-10(14-7-16)9-5-8(13)3-4-11(9)15-12/h3-5,10H,6H2,1-2H3.
What are the key properties of 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene?
6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene has a molecular weight of 298.21 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-isothiocyanato-2,2-dimethyl-3,4-dihydrochromene is sourced from PubChem (CID 87666640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).