4-(aminomethyl)-3-ethylhexane-3-thiol

C9H21NS — CID 174325507

IUPAC4-(aminomethyl)-3-ethylhexane-3-thiol
SMILESCCC(CN)C(S)(CC)CC
InChIInChI=1S/C9H21NS/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3
InChIKeyUHSAEMYXYUTYSX-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.46
Rot. Bonds5

About 4-(aminomethyl)-3-ethylhexane-3-thiol

4-(aminomethyl)-3-ethylhexane-3-thiol (PubChem CID 174325507) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 4-(aminomethyl)-3-ethylhexane-3-thiol.

Molecular Properties

Compound Name4-(aminomethyl)-3-ethylhexane-3-thiol
PubChem CID174325507
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name4-(aminomethyl)-3-ethylhexane-3-thiol
SMILESCCC(CN)C(S)(CC)CC
InChIInChI=1S/C9H21NS/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3
InChIKeyUHSAEMYXYUTYSX-UHFFFAOYSA-N
XLogP2.46
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethylhexane-3-thiol
CID 89412081
4-(aminomethyl)hexane-3,3-diol
CID 175462556
2-(trifluoromethyl)butan-1-amine
CID 10351789
4-amino-3-ethylhexane-3-thiol
CID 19896314
4-(aminomethyl)-3-ethyl-2-methylhexan-3-ol
CID 79134647
3-(aminomethyl)-4,5-dimethylheptan-4-ol
CID 79134739
4-methyl-2-(3-methylpentan-3-yl)hexan-1-amine
CID 89076021
N-[4-(aminomethyl)-3-methylhexan-3-yl]prop-2-enamide
CID 88844465
3,4-diethylnonan-3-amine;hydrobromide
CID 173157604
4-(aminomethyl)-3-ethylheptan-3-ol
CID 79416340
3-ethyl-4,4-dimethylpentan-1-amine
CID 134419150
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-ethylhexane-3-thiol?
The IUPAC name of 4-(aminomethyl)-3-ethylhexane-3-thiol (CID 174325507) is 4-(aminomethyl)-3-ethylhexane-3-thiol.
What is the SMILES notation for 4-(aminomethyl)-3-ethylhexane-3-thiol?
The canonical SMILES for 4-(aminomethyl)-3-ethylhexane-3-thiol is CCC(CN)C(S)(CC)CC.
What is the InChIKey of 4-(aminomethyl)-3-ethylhexane-3-thiol?
The InChIKey is UHSAEMYXYUTYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-8(7-10)9(11,5-2)6-3/h8,11H,4-7,10H2,1-3H3.
What are the key properties of 4-(aminomethyl)-3-ethylhexane-3-thiol?
4-(aminomethyl)-3-ethylhexane-3-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-ethylhexane-3-thiol is sourced from PubChem (CID 174325507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).