3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol

C9H18N2OS — CID 106310113

IUPAC3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCC1
InChIInChI=1S/C9H18N2OS/c12-6-2-7-13-8-5-11-9-3-1-4-10-9/h12H,1-8H2,(H,10,11)
InChIKeyDVUIDNXNBAYTKC-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.88
Rot. Bonds6

About 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106310113) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106310113
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCC1
InChIInChI=1S/C9H18N2OS/c12-6-2-7-13-8-5-11-9-3-1-4-10-9/h12H,1-8H2,(H,10,11)
InChIKeyDVUIDNXNBAYTKC-UHFFFAOYSA-N
XLogP0.88
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.88
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-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol (CID 106310113) is 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1=NCCC1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is DVUIDNXNBAYTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c12-6-2-7-13-8-5-11-9-3-1-4-10-9/h12H,1-8H2,(H,10,11).
What are the key properties of 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 202.32 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).