(3R,4R)-3-bromo-4-isothiocyanatohexane

C7H12BrNS — CID 131855783

IUPAC(3R,4R)-3-bromo-4-isothiocyanatohexane
SMILESCC[C@@H](Br)[C@@H](CC)N=C=S
InChIInChI=1S/C7H12BrNS/c1-3-6(8)7(4-2)9-5-10/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyPSNAMJTVPQAAOP-RNFRBKRXSA-N
MW222.15 g/mol
LogP3.04
Rot. Bonds4

About (3R,4R)-3-bromo-4-isothiocyanatohexane

(3R,4R)-3-bromo-4-isothiocyanatohexane (PubChem CID 131855783) has the molecular formula C7H12BrNS and a molecular weight of 222.15 g/mol. Its IUPAC name is (3R,4R)-3-bromo-4-isothiocyanatohexane.

Molecular Properties

Compound Name(3R,4R)-3-bromo-4-isothiocyanatohexane
PubChem CID131855783
Molecular FormulaC7H12BrNS
Molecular Weight222.15 g/mol
Exact Mass220.99
IUPAC Name(3R,4R)-3-bromo-4-isothiocyanatohexane
SMILESCC[C@@H](Br)[C@@H](CC)N=C=S
InChIInChI=1S/C7H12BrNS/c1-3-6(8)7(4-2)9-5-10/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1
InChIKeyPSNAMJTVPQAAOP-RNFRBKRXSA-N
XLogP3.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-bromo-4-isothiocyanatohexane
CID 142805114
2-Bromo-1-isothiocyanatopentane
CID 175174970
2-Bromobenzene isothiocyanate
CID 178860094
1-Bromo-3-isothiocyanatocyclohexane
CID 178871438

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-bromo-4-isothiocyanatohexane?
The IUPAC name of (3R,4R)-3-bromo-4-isothiocyanatohexane (CID 131855783) is (3R,4R)-3-bromo-4-isothiocyanatohexane.
What is the SMILES notation for (3R,4R)-3-bromo-4-isothiocyanatohexane?
The canonical SMILES for (3R,4R)-3-bromo-4-isothiocyanatohexane is CC[C@@H](Br)[C@@H](CC)N=C=S.
What is the InChIKey of (3R,4R)-3-bromo-4-isothiocyanatohexane?
The InChIKey is PSNAMJTVPQAAOP-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H12BrNS/c1-3-6(8)7(4-2)9-5-10/h6-7H,3-4H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (3R,4R)-3-bromo-4-isothiocyanatohexane?
(3R,4R)-3-bromo-4-isothiocyanatohexane has a molecular weight of 222.15 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-bromo-4-isothiocyanatohexane is sourced from PubChem (CID 131855783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).