3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol

C9H18N2OS — CID 106160622

IUPAC3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC1=NCCC1
InChIInChI=1S/C9H18N2OS/c1-7(8(6-12)13-2)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11)
InChIKeyDLVMUYFXNCIFSZ-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.88
Rot. Bonds4

About 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol

3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 106160622) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol
PubChem CID106160622
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC1=NCCC1
InChIInChI=1S/C9H18N2OS/c1-7(8(6-12)13-2)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11)
InChIKeyDLVMUYFXNCIFSZ-UHFFFAOYSA-N
XLogP0.88
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol (CID 106160622) is 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC1=NCCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is DLVMUYFXNCIFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(8(6-12)13-2)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol?
3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 202.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyrrol-5-ylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).