(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate

C10H10BrNO3S — CID 175253157

IUPAC(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate
SMILESNC(=O)OC1CCOc2cc(SBr)ccc21
InChIInChI=1S/C10H10BrNO3S/c11-16-6-1-2-7-8(15-10(12)13)3-4-14-9(7)5-6/h1-2,5,8H,3-4H2,(H2,12,13)
InChIKeyRTGQDERZGNSMIZ-UHFFFAOYSA-N
MW304.17 g/mol
LogP3.01
Rot. Bonds2

About (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate

(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate (PubChem CID 175253157) has the molecular formula C10H10BrNO3S and a molecular weight of 304.17 g/mol. Its IUPAC name is (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate.

Molecular Properties

Compound Name(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate
PubChem CID175253157
Molecular FormulaC10H10BrNO3S
Molecular Weight304.17 g/mol
Exact Mass302.96
IUPAC Name(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate
SMILESNC(=O)OC1CCOc2cc(SBr)ccc21
InChIInChI=1S/C10H10BrNO3S/c11-16-6-1-2-7-8(15-10(12)13)3-4-14-9(7)5-6/h1-2,5,8H,3-4H2,(H2,12,13)
InChIKeyRTGQDERZGNSMIZ-UHFFFAOYSA-N
XLogP3.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate?
The IUPAC name of (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate (CID 175253157) is (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate.
What is the SMILES notation for (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate?
The canonical SMILES for (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate is NC(=O)OC1CCOc2cc(SBr)ccc21.
What is the InChIKey of (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate?
The InChIKey is RTGQDERZGNSMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3S/c11-16-6-1-2-7-8(15-10(12)13)3-4-14-9(7)5-6/h1-2,5,8H,3-4H2,(H2,12,13).
What are the key properties of (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate?
(7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate has a molecular weight of 304.17 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromosulfanyl-3,4-dihydro-2H-chromen-4-yl) carbamate is sourced from PubChem (CID 175253157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).