4-amino-3-ethylhexane-3-thiol

C8H19NS — CID 19896314

IUPAC4-amino-3-ethylhexane-3-thiol
SMILESCCC(N)C(S)(CC)CC
InChIInChI=1S/C8H19NS/c1-4-7(9)8(10,5-2)6-3/h7,10H,4-6,9H2,1-3H3
InChIKeyADWKZKGXCBPNAC-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.21
Rot. Bonds4

About 4-amino-3-ethylhexane-3-thiol

4-amino-3-ethylhexane-3-thiol (PubChem CID 19896314) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 4-amino-3-ethylhexane-3-thiol.

Molecular Properties

Compound Name4-amino-3-ethylhexane-3-thiol
PubChem CID19896314
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name4-amino-3-ethylhexane-3-thiol
SMILESCCC(N)C(S)(CC)CC
InChIInChI=1S/C8H19NS/c1-4-7(9)8(10,5-2)6-3/h7,10H,4-6,9H2,1-3H3
InChIKeyADWKZKGXCBPNAC-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethylhexane-3-thiol?
The IUPAC name of 4-amino-3-ethylhexane-3-thiol (CID 19896314) is 4-amino-3-ethylhexane-3-thiol.
What is the SMILES notation for 4-amino-3-ethylhexane-3-thiol?
The canonical SMILES for 4-amino-3-ethylhexane-3-thiol is CCC(N)C(S)(CC)CC.
What is the InChIKey of 4-amino-3-ethylhexane-3-thiol?
The InChIKey is ADWKZKGXCBPNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-4-7(9)8(10,5-2)6-3/h7,10H,4-6,9H2,1-3H3.
What are the key properties of 4-amino-3-ethylhexane-3-thiol?
4-amino-3-ethylhexane-3-thiol has a molecular weight of 161.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethylhexane-3-thiol is sourced from PubChem (CID 19896314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).