[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene

C27H48OS — CID 174062844

IUPAC[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene
SMILESCCCC[C@](C)(C(C)C(CCC)CCCCSc1ccccc1)C(C)C(C)OC
InChIInChI=1S/C27H48OS/c1-8-10-20-27(6,22(3)24(5)28-7)23(4)25(16-9-2)17-14-15-21-29-26-18-12-11-13-19-26/h11-13,18-19,22-25H,8-10,14-17,20-21H2,1-7H3/t22?,23?,24?,25?,27-/m0/s1
InChIKeyJQNJKEZCLQSSCR-MOOFTTKKSA-N
MW420.75 g/mol
LogP8.87
Rot. Bonds16

About [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene

[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene (PubChem CID 174062844) has the molecular formula C27H48OS and a molecular weight of 420.75 g/mol. Its IUPAC name is [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene.

Molecular Properties

Compound Name[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene
PubChem CID174062844
Molecular FormulaC27H48OS
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene
SMILESCCCC[C@](C)(C(C)C(CCC)CCCCSc1ccccc1)C(C)C(C)OC
InChIInChI=1S/C27H48OS/c1-8-10-20-27(6,22(3)24(5)28-7)23(4)25(16-9-2)17-14-15-21-29-26-18-12-11-13-19-26/h11-13,18-19,22-25H,8-10,14-17,20-21H2,1-7H3/t22?,23?,24?,25?,27-/m0/s1
InChIKeyJQNJKEZCLQSSCR-MOOFTTKKSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 58.87
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 [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene?
The IUPAC name of [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene (CID 174062844) is [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene.
What is the SMILES notation for [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene?
The canonical SMILES for [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene is CCCC[C@](C)(C(C)C(CCC)CCCCSc1ccccc1)C(C)C(C)OC.
What is the InChIKey of [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene?
The InChIKey is JQNJKEZCLQSSCR-MOOFTTKKSA-N. The full InChI is InChI=1S/C27H48OS/c1-8-10-20-27(6,22(3)24(5)28-7)23(4)25(16-9-2)17-14-15-21-29-26-18-12-11-13-19-26/h11-13,18-19,22-25H,8-10,14-17,20-21H2,1-7H3/t22?,23?,24?,25?,27-/m0/s1.
What are the key properties of [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene?
[(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene has a molecular weight of 420.75 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-7-(3-methoxybutan-2-yl)-6,7-dimethyl-5-propylundecyl]sulfanylbenzene is sourced from PubChem (CID 174062844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).