(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione

C18H27NO3S — CID 171634842

IUPAC(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione
SMILESCc1ccc(OCC(=S)[C@@H](O)[C@H](C)NC(C)C)c2c1[C@H](O)CC2
InChIInChI=1S/C18H27NO3S/c1-10(2)19-12(4)18(21)16(23)9-22-15-8-5-11(3)17-13(15)6-7-14(17)20/h5,8,10,12,14,18-21H,6-7,9H2,1-4H3/t12-,14+,18-/m0/s1
InChIKeyVSDKLUHFJYDROW-WRSAYESZSA-N
MW337.49 g/mol
LogP2.47
Rot. Bonds7

About (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione

(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione (PubChem CID 171634842) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione
PubChem CID171634842
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione
SMILESCc1ccc(OCC(=S)[C@@H](O)[C@H](C)NC(C)C)c2c1[C@H](O)CC2
InChIInChI=1S/C18H27NO3S/c1-10(2)19-12(4)18(21)16(23)9-22-15-8-5-11(3)17-13(15)6-7-14(17)20/h5,8,10,12,14,18-21H,6-7,9H2,1-4H3/t12-,14+,18-/m0/s1
InChIKeyVSDKLUHFJYDROW-WRSAYESZSA-N
XLogP2.47
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione with MolForge

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Related Compounds

Ici-118551
CID 5484725
rac-(2R,3R)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol
CID 5311179
Ici-118,551
CID 3682
ICI-118551 hydrochloride
CID 11957590
2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, hydrochloride (1:1), (2R,3S)-rel-
CID 25102594
1-Isopropylamino-3-(7-methyl-indan-4-yloxy)-propan-2-ol
CID 44276727
Ici 111581
CID 46704050
2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, (2R,3R)-rel-
CID 104824
(2S,3R)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol
CID 6324629
Unii-9GT820dina
CID 46704341
1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-((211C)propan-2-ylamino)butan-2-ol
CID 450799
(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol chloride
CID 53313185

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione?
The IUPAC name of (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione (CID 171634842) is (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione.
What is the SMILES notation for (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione?
The canonical SMILES for (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione is Cc1ccc(OCC(=S)[C@@H](O)[C@H](C)NC(C)C)c2c1[C@H](O)CC2.
What is the InChIKey of (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione?
The InChIKey is VSDKLUHFJYDROW-WRSAYESZSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-10(2)19-12(4)18(21)16(23)9-22-15-8-5-11(3)17-13(15)6-7-14(17)20/h5,8,10,12,14,18-21H,6-7,9H2,1-4H3/t12-,14+,18-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione?
(3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione has a molecular weight of 337.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-1-[[(1R)-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl]oxy]-4-(propan-2-ylamino)pentane-2-thione is sourced from PubChem (CID 171634842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).