3-(oxan-4-ylamino)propane-1-thiol

C8H17NOS — CID 115224666

IUPAC3-(oxan-4-ylamino)propane-1-thiol
SMILESSCCCNC1CCOCC1
InChIInChI=1S/C8H17NOS/c11-7-1-4-9-8-2-5-10-6-3-8/h8-9,11H,1-7H2
InChIKeyQPADQGZSLHXSHZ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.07
Rot. Bonds4

About 3-(oxan-4-ylamino)propane-1-thiol

3-(oxan-4-ylamino)propane-1-thiol (PubChem CID 115224666) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 3-(oxan-4-ylamino)propane-1-thiol.

Molecular Properties

Compound Name3-(oxan-4-ylamino)propane-1-thiol
PubChem CID115224666
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name3-(oxan-4-ylamino)propane-1-thiol
SMILESSCCCNC1CCOCC1
InChIInChI=1S/C8H17NOS/c11-7-1-4-9-8-2-5-10-6-3-8/h8-9,11H,1-7H2
InChIKeyQPADQGZSLHXSHZ-UHFFFAOYSA-N
XLogP1.07
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-pent-4-ynyloxan-4-amine
CID 115656501
N-(2-fluoroethyl)oxan-4-amine
CID 80694353
N-propyloxan-4-amine
CID 18348908
N-(3-morpholin-4-ylpropyl)oxan-4-amine
CID 18349139
3-(oxepan-4-ylamino)propan-1-ol
CID 65076618
N-(3-methylsulfinylpropyl)oxan-4-amine
CID 115654136
N-hept-6-enyloxan-4-amine
CID 107006595
4-(oxepan-4-ylamino)butan-1-ol
CID 106841051
3-[2-(oxan-4-yl)ethylamino]propane-1-thiol
CID 115225191
N-[3-(oxan-2-yl)propyl]oxan-4-amine
CID 104627077
N-but-3-ynyloxan-4-amine
CID 63655853
N-(4-phenylbutyl)oxan-4-amine
CID 115651772

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylamino)propane-1-thiol?
The IUPAC name of 3-(oxan-4-ylamino)propane-1-thiol (CID 115224666) is 3-(oxan-4-ylamino)propane-1-thiol.
What is the SMILES notation for 3-(oxan-4-ylamino)propane-1-thiol?
The canonical SMILES for 3-(oxan-4-ylamino)propane-1-thiol is SCCCNC1CCOCC1.
What is the InChIKey of 3-(oxan-4-ylamino)propane-1-thiol?
The InChIKey is QPADQGZSLHXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c11-7-1-4-9-8-2-5-10-6-3-8/h8-9,11H,1-7H2.
What are the key properties of 3-(oxan-4-ylamino)propane-1-thiol?
3-(oxan-4-ylamino)propane-1-thiol has a molecular weight of 175.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylamino)propane-1-thiol is sourced from PubChem (CID 115224666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).