3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol

C9H14ClNOS2 — CID 66115413

IUPAC3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol
SMILESNCC(SCCCO)c1ccc(Cl)s1
InChIInChI=1S/C9H14ClNOS2/c10-9-3-2-7(14-9)8(6-11)13-5-1-4-12/h2-3,8,12H,1,4-6,11H2
InChIKeyMMMNSFCUFVOCFA-UHFFFAOYSA-N
MW251.80 g/mol
LogP2.52
Rot. Bonds6

About 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol

3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol (PubChem CID 66115413) has the molecular formula C9H14ClNOS2 and a molecular weight of 251.80 g/mol. Its IUPAC name is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol
PubChem CID66115413
Molecular FormulaC9H14ClNOS2
Molecular Weight251.80 g/mol
Exact Mass251.02
IUPAC Name3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol
SMILESNCC(SCCCO)c1ccc(Cl)s1
InChIInChI=1S/C9H14ClNOS2/c10-9-3-2-7(14-9)8(6-11)13-5-1-4-12/h2-3,8,12H,1,4-6,11H2
InChIKeyMMMNSFCUFVOCFA-UHFFFAOYSA-N
XLogP2.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol (CID 66115413) is 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol is NCC(SCCCO)c1ccc(Cl)s1.
What is the InChIKey of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol?
The InChIKey is MMMNSFCUFVOCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNOS2/c10-9-3-2-7(14-9)8(6-11)13-5-1-4-12/h2-3,8,12H,1,4-6,11H2.
What are the key properties of 3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol?
3-[2-amino-1-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol has a molecular weight of 251.80 g/mol, XLogP of 2.52, 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-(5-chlorothiophen-2-yl)ethyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66115413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).