3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol

C16H25NOS — CID 66127505

IUPAC3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol
SMILESCNC1CCC(c2ccccc2)CC1SCCCO
InChIInChI=1S/C16H25NOS/c1-17-15-9-8-14(13-6-3-2-4-7-13)12-16(15)19-11-5-10-18/h2-4,6-7,14-18H,5,8-12H2,1H3
InChIKeyGYIXPLAFZSTEDC-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.03
Rot. Bonds6

About 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol

3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol (PubChem CID 66127505) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol
PubChem CID66127505
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol
SMILESCNC1CCC(c2ccccc2)CC1SCCCO
InChIInChI=1S/C16H25NOS/c1-17-15-9-8-14(13-6-3-2-4-7-13)12-16(15)19-11-5-10-18/h2-4,6-7,14-18H,5,8-12H2,1H3
InChIKeyGYIXPLAFZSTEDC-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.03
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-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol (CID 66127505) is 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol is CNC1CCC(c2ccccc2)CC1SCCCO.
What is the InChIKey of 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol?
The InChIKey is GYIXPLAFZSTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-17-15-9-8-14(13-6-3-2-4-7-13)12-16(15)19-11-5-10-18/h2-4,6-7,14-18H,5,8-12H2,1H3.
What are the key properties of 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol?
3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol has a molecular weight of 279.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)-5-phenylcyclohexyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66127505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).