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

C42H62N2O2S2 — CID 158106659

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESCC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCCS2.CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C22H29NOS.C20H33NOS/c1-17(23-14-6-5-10-18-8-3-2-4-9-18)22(24)20-12-13-21-19(16-20)11-7-15-25-21;1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h2-4,8-9,12-13,16-17,22-24H,5-7,10-11,14-15H2,1H3;11-12,15-16,20-22H,3-10,13-14H2,1-2H3
InChIKeyFPXONPRONIQMGA-UHFFFAOYSA-N
MW691.10 g/mol
LogP9.86
Rot. Bonds18

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

1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol (PubChem CID 158106659) has the molecular formula C42H62N2O2S2 and a molecular weight of 691.10 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol
PubChem CID158106659
Molecular FormulaC42H62N2O2S2
Molecular Weight691.10 g/mol
Exact Mass690.43
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESCC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCCS2.CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2
InChIInChI=1S/C22H29NOS.C20H33NOS/c1-17(23-14-6-5-10-18-8-3-2-4-9-18)22(24)20-12-13-21-19(16-20)11-7-15-25-21;1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h2-4,8-9,12-13,16-17,22-24H,5-7,10-11,14-15H2,1H3;11-12,15-16,20-22H,3-10,13-14H2,1-2H3
InChIKeyFPXONPRONIQMGA-UHFFFAOYSA-N
XLogP9.86
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.10
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
CID 110177895
2-[[3-hydroxy-3-(4-nonylphenyl)propyl]amino]-1-phenylpropan-1-ol
CID 110177881
2-(3-butylsulfanylpropylamino)-1-(2,3-dihydro-1H-inden-5-yl)propan-1-ol;hydrochloride
CID 3048817
1-(4-fluoro-3-methylphenyl)-2-(hexylamino)propan-1-ol
CID 82315039
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
hexylbenzene;hydrogen peroxide
CID 90001206
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
N-(4-phenylbutyl)hexan-1-amine
CID 54151992
11-phenyl-N-undecylundecan-1-amine
CID 175593224
N-(4-phenylbutyl)hexan-2-amine
CID 114333315

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol (CID 158106659) is 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol is CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCCS2.CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol?
The InChIKey is FPXONPRONIQMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NOS.C20H33NOS/c1-17(23-14-6-5-10-18-8-3-2-4-9-18)22(24)20-12-13-21-19(16-20)11-7-15-25-21;1-3-4-5-6-7-8-13-21-16(2)20(22)18-11-12-19-17(15-18)10-9-14-23-19/h2-4,8-9,12-13,16-17,22-24H,5-7,10-11,14-15H2,1H3;11-12,15-16,20-22H,3-10,13-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol?
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol has a molecular weight of 691.10 g/mol, XLogP of 9.86, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(octylamino)propan-1-ol;1-(3,4-dihydro-2H-thiochromen-6-yl)-2-(4-phenylbutylamino)propan-1-ol is sourced from PubChem (CID 158106659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).