(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene

C26H35IO2S — CID 12043784

IUPAC(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCCCCCCI)cc1
InChIInChI=1S/C26H35IO2S/c1-26(20-11-13-21(28-2)14-12-20)19-30-25-18-22(29-3)15-16-23(25)24(26)10-8-6-4-5-7-9-17-27/h11-16,18,24H,4-10,17,19H2,1-3H3/t24-,26-/m1/s1
InChIKeyLKMOALOWEWRHTQ-AOYPEHQESA-N
MW538.54 g/mol
LogP8.02
Rot. Bonds11

About (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene

(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene (PubChem CID 12043784) has the molecular formula C26H35IO2S and a molecular weight of 538.54 g/mol. Its IUPAC name is (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene.

Molecular Properties

Compound Name(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene
PubChem CID12043784
Molecular FormulaC26H35IO2S
Molecular Weight538.54 g/mol
Exact Mass538.14
IUPAC Name(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene
SMILESCOc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCCCCCCI)cc1
InChIInChI=1S/C26H35IO2S/c1-26(20-11-13-21(28-2)14-12-20)19-30-25-18-22(29-3)15-16-23(25)24(26)10-8-6-4-5-7-9-17-27/h11-16,18,24H,4-10,17,19H2,1-3H3/t24-,26-/m1/s1
InChIKeyLKMOALOWEWRHTQ-AOYPEHQESA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene?
The IUPAC name of (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene (CID 12043784) is (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene.
What is the SMILES notation for (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene?
The canonical SMILES for (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene is COc1ccc([C@@]2(C)CSc3cc(OC)ccc3[C@H]2CCCCCCCCI)cc1.
What is the InChIKey of (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene?
The InChIKey is LKMOALOWEWRHTQ-AOYPEHQESA-N. The full InChI is InChI=1S/C26H35IO2S/c1-26(20-11-13-21(28-2)14-12-20)19-30-25-18-22(29-3)15-16-23(25)24(26)10-8-6-4-5-7-9-17-27/h11-16,18,24H,4-10,17,19H2,1-3H3/t24-,26-/m1/s1.
What are the key properties of (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene?
(3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene has a molecular weight of 538.54 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(8-iodooctyl)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromene is sourced from PubChem (CID 12043784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).