4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol

C9H16F3NOS — CID 146476190

IUPAC4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol
SMILESCC(S)NC1(C(F)(F)F)CCC(O)CC1
InChIInChI=1S/C9H16F3NOS/c1-6(15)13-8(9(10,11)12)4-2-7(14)3-5-8/h6-7,13-15H,2-5H2,1H3
InChIKeyZKPUHYMFTZDDDE-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.09
Rot. Bonds2

About 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol

4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 146476190) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol
PubChem CID146476190
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol
SMILESCC(S)NC1(C(F)(F)F)CCC(O)CC1
InChIInChI=1S/C9H16F3NOS/c1-6(15)13-8(9(10,11)12)4-2-7(14)3-5-8/h6-7,13-15H,2-5H2,1H3
InChIKeyZKPUHYMFTZDDDE-UHFFFAOYSA-N
XLogP2.09
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(Methylamino)-4-(trifluoromethyl)cyclohexan-1-ol
CID 146476191
4-(Propan-2-ylamino)-4-(trifluoromethyl)cyclohexan-1-ol
CID 146476193

Frequently Asked Questions

What is the IUPAC name of 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol (CID 146476190) is 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol is CC(S)NC1(C(F)(F)F)CCC(O)CC1.
What is the InChIKey of 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is ZKPUHYMFTZDDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-6(15)13-8(9(10,11)12)4-2-7(14)3-5-8/h6-7,13-15H,2-5H2,1H3.
What are the key properties of 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol?
4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 243.29 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-sulfanylethylamino)-4-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 146476190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).