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

C7H12BrNS — CID 142805114

IUPAC(3S,4S)-3-bromo-4-isothiocyanatohexane
SMILESCC[C@H](N=C=S)[C@@H](Br)CC
InChIInChI=1S/C7H12BrNS/c1-3-6(8)7(4-2)9-5-10/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyPSNAMJTVPQAAOP-BQBZGAKWSA-N
MW222.15 g/mol
LogP3.04
Rot. Bonds4

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

(3S,4S)-3-bromo-4-isothiocyanatohexane (PubChem CID 142805114) has the molecular formula C7H12BrNS and a molecular weight of 222.15 g/mol. Its IUPAC name is (3S,4S)-3-bromo-4-isothiocyanatohexane.

Molecular Properties

Compound Name(3S,4S)-3-bromo-4-isothiocyanatohexane
PubChem CID142805114
Molecular FormulaC7H12BrNS
Molecular Weight222.15 g/mol
Exact Mass220.99
IUPAC Name(3S,4S)-3-bromo-4-isothiocyanatohexane
SMILESCC[C@H](N=C=S)[C@@H](Br)CC
InChIInChI=1S/C7H12BrNS/c1-3-6(8)7(4-2)9-5-10/h6-7H,3-4H2,1-2H3/t6-,7-/m0/s1
InChIKeyPSNAMJTVPQAAOP-BQBZGAKWSA-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'}

Analyze (3S,4S)-3-bromo-4-isothiocyanatohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-bromo-4-isothiocyanatohexane?
The IUPAC name of (3S,4S)-3-bromo-4-isothiocyanatohexane (CID 142805114) is (3S,4S)-3-bromo-4-isothiocyanatohexane.
What is the SMILES notation for (3S,4S)-3-bromo-4-isothiocyanatohexane?
The canonical SMILES for (3S,4S)-3-bromo-4-isothiocyanatohexane is CC[C@H](N=C=S)[C@@H](Br)CC.
What is the InChIKey of (3S,4S)-3-bromo-4-isothiocyanatohexane?
The InChIKey is PSNAMJTVPQAAOP-BQBZGAKWSA-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-/m0/s1.
What are the key properties of (3S,4S)-3-bromo-4-isothiocyanatohexane?
(3S,4S)-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 (3S,4S)-3-bromo-4-isothiocyanatohexane is sourced from PubChem (CID 142805114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).