3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol

C10H23NOS — CID 65105555

IUPAC3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCCCSC
InChIInChI=1S/C10H23NOS/c1-4-10(12,5-2)9-11-7-6-8-13-3/h11-12H,4-9H2,1-3H3
InChIKeyHWQHYXSUZGPBEX-UHFFFAOYSA-N
MW205.37 g/mol
LogP1.88
Rot. Bonds8

About 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol

3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol (PubChem CID 65105555) has the molecular formula C10H23NOS and a molecular weight of 205.37 g/mol. Its IUPAC name is 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol
PubChem CID65105555
Molecular FormulaC10H23NOS
Molecular Weight205.37 g/mol
Exact Mass205.15
IUPAC Name3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCCCSC
InChIInChI=1S/C10H23NOS/c1-4-10(12,5-2)9-11-7-6-8-13-3/h11-12H,4-9H2,1-3H3
InChIKeyHWQHYXSUZGPBEX-UHFFFAOYSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol (CID 65105555) is 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol is CCC(O)(CC)CNCCCSC.
What is the InChIKey of 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol?
The InChIKey is HWQHYXSUZGPBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NOS/c1-4-10(12,5-2)9-11-7-6-8-13-3/h11-12H,4-9H2,1-3H3.
What are the key properties of 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol?
3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol has a molecular weight of 205.37 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanylpropylamino)methyl]pentan-3-ol is sourced from PubChem (CID 65105555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).