3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol

C14H29NOS — CID 104755914

IUPAC3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol
SMILESCCCNC(CSCCCO)C1CCCCC1
InChIInChI=1S/C14H29NOS/c1-2-9-15-14(12-17-11-6-10-16)13-7-4-3-5-8-13/h13-16H,2-12H2,1H3
InChIKeyIRDNAMKEAYBJHJ-UHFFFAOYSA-N
MW259.46 g/mol
LogP3.05
Rot. Bonds9

About 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol

3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol (PubChem CID 104755914) has the molecular formula C14H29NOS and a molecular weight of 259.46 g/mol. Its IUPAC name is 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol
PubChem CID104755914
Molecular FormulaC14H29NOS
Molecular Weight259.46 g/mol
Exact Mass259.20
IUPAC Name3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol
SMILESCCCNC(CSCCCO)C1CCCCC1
InChIInChI=1S/C14H29NOS/c1-2-9-15-14(12-17-11-6-10-16)13-7-4-3-5-8-13/h13-16H,2-12H2,1H3
InChIKeyIRDNAMKEAYBJHJ-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.05
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 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol (CID 104755914) is 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol is CCCNC(CSCCCO)C1CCCCC1.
What is the InChIKey of 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol?
The InChIKey is IRDNAMKEAYBJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS/c1-2-9-15-14(12-17-11-6-10-16)13-7-4-3-5-8-13/h13-16H,2-12H2,1H3.
What are the key properties of 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol?
3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol has a molecular weight of 259.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-2-(propylamino)ethyl]sulfanylpropan-1-ol is sourced from PubChem (CID 104755914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).