(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol

C20H33NOS — CID 131842325

IUPAC(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol
SMILESCCCCCCCCN[C@H](C)[C@@H](O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C20H33NOS/c1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h11-12,15-16,20-22H,3-10,13-14H2,1-2H3/t16-,20-/m1/s1
InChIKeyNGLJZOICHPACDB-OXQOHEQNSA-N
MW335.56 g/mol
LogP5.10
Rot. Bonds10

About (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol

(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol (PubChem CID 131842325) has the molecular formula C20H33NOS and a molecular weight of 335.56 g/mol. Its IUPAC name is (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol
PubChem CID131842325
Molecular FormulaC20H33NOS
Molecular Weight335.56 g/mol
Exact Mass335.23
IUPAC Name(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol
SMILESCCCCCCCCN[C@H](C)[C@@H](O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C20H33NOS/c1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h11-12,15-16,20-22H,3-10,13-14H2,1-2H3/t16-,20-/m1/s1
InChIKeyNGLJZOICHPACDB-OXQOHEQNSA-N
XLogP5.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.56
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol with MolForge

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Related Compounds

Suloctidil
CID 6604413
4-((1-Methylethyl)thio)-alpha-(1-(octylamino)ethyl)benzenemethanol
CID 5354
Tibalosin
CID 76971717
Suloctidil (USAN/INN)
CID 657255
(1S,2S)-2-(octylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
CID 9884251
2-[1-(4-Phenylsulfanylphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522745
2-{[4-(Methylthio)benzyl]amino}-1-phenyl-1-propanol hydrochloride
CID 2975063
Benzenemethanol, alpha-(1-(butylamino)ethyl)-4-((1-methylethyl)thio)-, hydrochloride
CID 3041714
Benzenemethanol, 4-((1-methylethyl)thio)-alpha-(1-((1-methylpropyl)amino)ethyl)-, hydrochloride
CID 3041716
Benzenemethanol, 4-(methylthio)-alpha-(1-(octylamino)ethyl)-, hydrochloride
CID 3041720
Benzenemethanol, alpha-(1-(butylamino)ethyl)-4-(ethylthio)-, hydrochloride
CID 3041722
Benzenemethanol, 4-(cyclohexylthio)-alpha-(1-(octylamino)ethyl)-, hydrochloride
CID 3041724

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol?
The IUPAC name of (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol (CID 131842325) is (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol.
What is the SMILES notation for (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol?
The canonical SMILES for (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol is CCCCCCCCN[C@H](C)[C@@H](O)c1ccc2c(c1)CCCS2.
What is the InChIKey of (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol?
The InChIKey is NGLJZOICHPACDB-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H33NOS/c1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h11-12,15-16,20-22H,3-10,13-14H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol?
(1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol has a molecular weight of 335.56 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol is sourced from PubChem (CID 131842325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).