4-(2-aminopropylsulfanyl)butan-1-ol

C7H17NOS — CID 66217716

IUPAC4-(2-aminopropylsulfanyl)butan-1-ol
SMILESCC(N)CSCCCCO
InChIInChI=1S/C7H17NOS/c1-7(8)6-10-5-3-2-4-9/h7,9H,2-6,8H2,1H3
InChIKeySHOKMPXSTZEQLA-UHFFFAOYSA-N
MW163.29 g/mol
LogP0.84
Rot. Bonds6

About 4-(2-aminopropylsulfanyl)butan-1-ol

4-(2-aminopropylsulfanyl)butan-1-ol (PubChem CID 66217716) has the molecular formula C7H17NOS and a molecular weight of 163.29 g/mol. Its IUPAC name is 4-(2-aminopropylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name4-(2-aminopropylsulfanyl)butan-1-ol
PubChem CID66217716
Molecular FormulaC7H17NOS
Molecular Weight163.29 g/mol
Exact Mass163.10
IUPAC Name4-(2-aminopropylsulfanyl)butan-1-ol
SMILESCC(N)CSCCCCO
InChIInChI=1S/C7H17NOS/c1-7(8)6-10-5-3-2-4-9/h7,9H,2-6,8H2,1H3
InChIKeySHOKMPXSTZEQLA-UHFFFAOYSA-N
XLogP0.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 50.84
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 4-(2-aminopropylsulfanyl)butan-1-ol?
The IUPAC name of 4-(2-aminopropylsulfanyl)butan-1-ol (CID 66217716) is 4-(2-aminopropylsulfanyl)butan-1-ol.
What is the SMILES notation for 4-(2-aminopropylsulfanyl)butan-1-ol?
The canonical SMILES for 4-(2-aminopropylsulfanyl)butan-1-ol is CC(N)CSCCCCO.
What is the InChIKey of 4-(2-aminopropylsulfanyl)butan-1-ol?
The InChIKey is SHOKMPXSTZEQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NOS/c1-7(8)6-10-5-3-2-4-9/h7,9H,2-6,8H2,1H3.
What are the key properties of 4-(2-aminopropylsulfanyl)butan-1-ol?
4-(2-aminopropylsulfanyl)butan-1-ol has a molecular weight of 163.29 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylsulfanyl)butan-1-ol is sourced from PubChem (CID 66217716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).