3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol

C11H18BrNOS2 — CID 66103320

IUPAC3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC(c1cc(Br)cs1)C(C)N
InChIInChI=1S/C11H18BrNOS2/c1-7(4-14)5-16-11(8(2)13)10-3-9(12)6-15-10/h3,6-8,11,14H,4-5,13H2,1-2H3
InChIKeyZHJLYRQMLGUGAK-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol

3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66103320) has the molecular formula C11H18BrNOS2 and a molecular weight of 324.31 g/mol. Its IUPAC name is 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66103320
Molecular FormulaC11H18BrNOS2
Molecular Weight324.31 g/mol
Exact Mass323.00
IUPAC Name3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol
SMILESCC(CO)CSC(c1cc(Br)cs1)C(C)N
InChIInChI=1S/C11H18BrNOS2/c1-7(4-14)5-16-11(8(2)13)10-3-9(12)6-15-10/h3,6-8,11,14H,4-5,13H2,1-2H3
InChIKeyZHJLYRQMLGUGAK-UHFFFAOYSA-N
XLogP3.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol (CID 66103320) is 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol is CC(CO)CSC(c1cc(Br)cs1)C(C)N.
What is the InChIKey of 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is ZHJLYRQMLGUGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNOS2/c1-7(4-14)5-16-11(8(2)13)10-3-9(12)6-15-10/h3,6-8,11,14H,4-5,13H2,1-2H3.
What are the key properties of 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol?
3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 324.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-bromothiophen-2-yl)propyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66103320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).