[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol

C16H25NO3S — CID 90903545

IUPAC[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol
SMILESNCCC(O)c1cccc(SC(O)(O)C2CCCCC2)c1
InChIInChI=1S/C16H25NO3S/c17-10-9-15(18)12-5-4-8-14(11-12)21-16(19,20)13-6-2-1-3-7-13/h4-5,8,11,13,15,18-20H,1-3,6-7,9-10,17H2
InChIKeyRJUQJQYOIVGGPV-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.38
Rot. Bonds6

About [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol

[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol (PubChem CID 90903545) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol.

Molecular Properties

Compound Name[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol
PubChem CID90903545
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol
SMILESNCCC(O)c1cccc(SC(O)(O)C2CCCCC2)c1
InChIInChI=1S/C16H25NO3S/c17-10-9-15(18)12-5-4-8-14(11-12)21-16(19,20)13-6-2-1-3-7-13/h4-5,8,11,13,15,18-20H,1-3,6-7,9-10,17H2
InChIKeyRJUQJQYOIVGGPV-UHFFFAOYSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol?
The IUPAC name of [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol (CID 90903545) is [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol.
What is the SMILES notation for [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol?
The canonical SMILES for [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol is NCCC(O)c1cccc(SC(O)(O)C2CCCCC2)c1.
What is the InChIKey of [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol?
The InChIKey is RJUQJQYOIVGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c17-10-9-15(18)12-5-4-8-14(11-12)21-16(19,20)13-6-2-1-3-7-13/h4-5,8,11,13,15,18-20H,1-3,6-7,9-10,17H2.
What are the key properties of [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol?
[3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol has a molecular weight of 311.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-1-hydroxypropyl)phenyl]sulfanyl-cyclohexylmethanediol is sourced from PubChem (CID 90903545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).