1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene

C20H26OS — CID 129045987

IUPAC1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene
SMILESCCCCCOc1ccc(Sc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H26OS/c1-5-6-7-12-21-18-8-10-19(11-9-18)22-20-16(3)13-15(2)14-17(20)4/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeySXDIJFYRPNODDC-UHFFFAOYSA-N
MW314.49 g/mol
LogP6.33
Rot. Bonds7

About 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene

1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene (PubChem CID 129045987) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene
PubChem CID129045987
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene
SMILESCCCCCOc1ccc(Sc2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C20H26OS/c1-5-6-7-12-21-18-8-10-19(11-9-18)22-20-16(3)13-15(2)14-17(20)4/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeySXDIJFYRPNODDC-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 56.33
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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Related Compounds

1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
CID 177307611
1,4-dipentoxybenzene
CID 18314717
(4-pentoxyphenyl)-(2,4,6-trimethylphenyl)iodanium
CID 89019643
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-pentoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 4935004
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
lithium (4-pentoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18514482
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene?
The IUPAC name of 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene (CID 129045987) is 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene.
What is the SMILES notation for 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene?
The canonical SMILES for 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene is CCCCCOc1ccc(Sc2c(C)cc(C)cc2C)cc1.
What is the InChIKey of 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene?
The InChIKey is SXDIJFYRPNODDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS/c1-5-6-7-12-21-18-8-10-19(11-9-18)22-20-16(3)13-15(2)14-17(20)4/h8-11,13-14H,5-7,12H2,1-4H3.
What are the key properties of 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene?
1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene has a molecular weight of 314.49 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene is sourced from PubChem (CID 129045987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).