(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene

C27H38OS — CID 59110054

IUPAC(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene
SMILESCCCCCCOCCC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1
InChIInChI=1S/C27H38OS/c1-5-6-7-8-17-28-18-9-10-25-24-16-13-22(3)19-26(24)29-20-27(25,4)23-14-11-21(2)12-15-23/h11-16,19,25H,5-10,17-18,20H2,1-4H3/t25-,27-/m1/s1
InChIKeyNATFXXBOHPKXJS-XNMGPUDCSA-N
MW410.67 g/mol
LogP7.83
Rot. Bonds10

About (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene

(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene (PubChem CID 59110054) has the molecular formula C27H38OS and a molecular weight of 410.67 g/mol. Its IUPAC name is (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene.

Molecular Properties

Compound Name(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene
PubChem CID59110054
Molecular FormulaC27H38OS
Molecular Weight410.67 g/mol
Exact Mass410.26
IUPAC Name(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene
SMILESCCCCCCOCCC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1
InChIInChI=1S/C27H38OS/c1-5-6-7-8-17-28-18-9-10-25-24-16-13-22(3)19-26(24)29-20-27(25,4)23-14-11-21(2)12-15-23/h11-16,19,25H,5-10,17-18,20H2,1-4H3/t25-,27-/m1/s1
InChIKeyNATFXXBOHPKXJS-XNMGPUDCSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.67
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene?
The IUPAC name of (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene (CID 59110054) is (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene.
What is the SMILES notation for (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene?
The canonical SMILES for (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene is CCCCCCOCCC[C@@H]1c2ccc(C)cc2SC[C@]1(C)c1ccc(C)cc1.
What is the InChIKey of (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene?
The InChIKey is NATFXXBOHPKXJS-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H38OS/c1-5-6-7-8-17-28-18-9-10-25-24-16-13-22(3)19-26(24)29-20-27(25,4)23-14-11-21(2)12-15-23/h11-16,19,25H,5-10,17-18,20H2,1-4H3/t25-,27-/m1/s1.
What are the key properties of (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene?
(3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene has a molecular weight of 410.67 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-hexoxypropyl)-3,7-dimethyl-3-(4-methylphenyl)-2,4-dihydrothiochromene is sourced from PubChem (CID 59110054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).