4-(thietan-3-ylamino)butan-1-ol

C7H15NOS — CID 126989809

IUPAC4-(thietan-3-ylamino)butan-1-ol
SMILESOCCCCNC1CSC1
InChIInChI=1S/C7H15NOS/c9-4-2-1-3-8-7-5-10-6-7/h7-9H,1-6H2
InChIKeyCFTQECPOYBCMCK-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.46
Rot. Bonds5

About 4-(thietan-3-ylamino)butan-1-ol

4-(thietan-3-ylamino)butan-1-ol (PubChem CID 126989809) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is 4-(thietan-3-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(thietan-3-ylamino)butan-1-ol
PubChem CID126989809
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC Name4-(thietan-3-ylamino)butan-1-ol
SMILESOCCCCNC1CSC1
InChIInChI=1S/C7H15NOS/c9-4-2-1-3-8-7-5-10-6-7/h7-9H,1-6H2
InChIKeyCFTQECPOYBCMCK-UHFFFAOYSA-N
XLogP0.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.46
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-(thietan-3-ylamino)butan-1-ol?
The IUPAC name of 4-(thietan-3-ylamino)butan-1-ol (CID 126989809) is 4-(thietan-3-ylamino)butan-1-ol.
What is the SMILES notation for 4-(thietan-3-ylamino)butan-1-ol?
The canonical SMILES for 4-(thietan-3-ylamino)butan-1-ol is OCCCCNC1CSC1.
What is the InChIKey of 4-(thietan-3-ylamino)butan-1-ol?
The InChIKey is CFTQECPOYBCMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c9-4-2-1-3-8-7-5-10-6-7/h7-9H,1-6H2.
What are the key properties of 4-(thietan-3-ylamino)butan-1-ol?
4-(thietan-3-ylamino)butan-1-ol has a molecular weight of 161.27 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thietan-3-ylamino)butan-1-ol is sourced from PubChem (CID 126989809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).