(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane

C24H39N3O4S — CID 118001338

IUPAC(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H39N3O4S/c1-4-7-15-28-18-20-22(29-16-8-5-2)23(30-17-9-6-3)21(26-27-25)24(31-20)32-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21?,22-,23?,24+/m1/s1
InChIKeyCYDVHQJCLIQCGM-MZBZACTISA-N
MW465.66 g/mol
LogP6.37
Rot. Bonds16

About (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane

(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane (PubChem CID 118001338) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane
PubChem CID118001338
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC Name(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane
SMILESCCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C24H39N3O4S/c1-4-7-15-28-18-20-22(29-16-8-5-2)23(30-17-9-6-3)21(26-27-25)24(31-20)32-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21?,22-,23?,24+/m1/s1
InChIKeyCYDVHQJCLIQCGM-MZBZACTISA-N
XLogP6.37
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 138966129
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CID 23250384
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CID 102448422
CID 102448422
CID 122468104
CID 122468104
CID 137531440
CID 137531440
CID 164065533
CID 164065533
CID 166506882
CID 166506882
CID 169956292
CID 169956292
CID 173733861
CID 173733861
CID 11404513
CID 11404513
CID 15923061
CID 15923061

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane?
The IUPAC name of (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane (CID 118001338) is (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane.
What is the SMILES notation for (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane?
The canonical SMILES for (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane is CCCCOCC1O[C@@H](Sc2ccccc2)C(N=[N+]=[N-])C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane?
The InChIKey is CYDVHQJCLIQCGM-MZBZACTISA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-4-7-15-28-18-20-22(29-16-8-5-2)23(30-17-9-6-3)21(26-27-25)24(31-20)32-19-13-11-10-12-14-19/h10-14,20-24H,4-9,15-18H2,1-3H3/t20?,21?,22-,23?,24+/m1/s1.
What are the key properties of (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane?
(3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane has a molecular weight of 465.66 g/mol, XLogP of 6.37, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-azido-3,4-dibutoxy-2-(butoxymethyl)-6-phenylsulfanyloxane is sourced from PubChem (CID 118001338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).