(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

C38H44O5S2 — CID 10746758

IUPAC(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C38H44O5S2/c1-3-44-38(45-4-2)37(43-28-33-23-15-8-16-24-33)36(42-27-32-21-13-7-14-22-32)35(41-26-31-19-11-6-12-20-31)34(39)29-40-25-30-17-9-5-10-18-30/h5-24,35-38H,3-4,25-29H2,1-2H3/t35-,36+,37-/m1/s1
InChIKeyPXYNOZVVZSMGCY-HPJTWKJOSA-N
MW644.90 g/mol
LogP8.36
Rot. Bonds21

About (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one

(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (PubChem CID 10746758) has the molecular formula C38H44O5S2 and a molecular weight of 644.90 g/mol. Its IUPAC name is (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
PubChem CID10746758
Molecular FormulaC38H44O5S2
Molecular Weight644.90 g/mol
Exact Mass644.26
IUPAC Name(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one
SMILESCCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1
InChIInChI=1S/C38H44O5S2/c1-3-44-38(45-4-2)37(43-28-33-23-15-8-16-24-33)36(42-27-32-21-13-7-14-22-32)35(41-26-31-19-11-6-12-20-31)34(39)29-40-25-30-17-9-5-10-18-30/h5-24,35-38H,3-4,25-29H2,1-2H3/t35-,36+,37-/m1/s1
InChIKeyPXYNOZVVZSMGCY-HPJTWKJOSA-N
XLogP8.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.90
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The IUPAC name of (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one (CID 10746758) is (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one.
What is the SMILES notation for (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The canonical SMILES for (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is CCSC(SCC)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)COCc1ccccc1.
What is the InChIKey of (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
The InChIKey is PXYNOZVVZSMGCY-HPJTWKJOSA-N. The full InChI is InChI=1S/C38H44O5S2/c1-3-44-38(45-4-2)37(43-28-33-23-15-8-16-24-33)36(42-27-32-21-13-7-14-22-32)35(41-26-31-19-11-6-12-20-31)34(39)29-40-25-30-17-9-5-10-18-30/h5-24,35-38H,3-4,25-29H2,1-2H3/t35-,36+,37-/m1/s1.
What are the key properties of (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one?
(3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one has a molecular weight of 644.90 g/mol, XLogP of 8.36, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-6,6-bis(ethylsulfanyl)-1,3,4,5-tetrakis(phenylmethoxy)hexan-2-one is sourced from PubChem (CID 10746758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).