1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene

C21H28O2S — CID 123706540

IUPAC1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
SMILESCCC(CC(C)C)c1ccc(OC(C)OSc2ccccc2)cc1
InChIInChI=1S/C21H28O2S/c1-5-18(15-16(2)3)19-11-13-20(14-12-19)22-17(4)23-24-21-9-7-6-8-10-21/h6-14,16-18H,5,15H2,1-4H3
InChIKeyPWHJFXCPUOTRBO-UHFFFAOYSA-N
MW344.52 g/mol
LogP6.68
Rot. Bonds9

About 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene

1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene (PubChem CID 123706540) has the molecular formula C21H28O2S and a molecular weight of 344.52 g/mol. Its IUPAC name is 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene.

Molecular Properties

Compound Name1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
PubChem CID123706540
Molecular FormulaC21H28O2S
Molecular Weight344.52 g/mol
Exact Mass344.18
IUPAC Name1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
SMILESCCC(CC(C)C)c1ccc(OC(C)OSc2ccccc2)cc1
InChIInChI=1S/C21H28O2S/c1-5-18(15-16(2)3)19-11-13-20(14-12-19)22-17(4)23-24-21-9-7-6-8-10-21/h6-14,16-18H,5,15H2,1-4H3
InChIKeyPWHJFXCPUOTRBO-UHFFFAOYSA-N
XLogP6.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-1-Butoxy-4-(4-propylcyclohexyl)benzene
CID 583799
1-Ethoxy-4-(4-propylcyclohexyl)benzene
CID 595182
Benzene, 1,1'-(1-methylethylidene)bis(4-(2-propen-1-yloxy)-
CID 77333
4,4'-Diethoxybiphenyl
CID 617993
Phenol, 4,4'-(1-methylethylidene)bis-, 2-propen-1-yl ether
CID 113539
Benzene, 1,1'-(2-methylpropylidene)bis(4-ethoxy-
CID 41819
4,4'-Dibutoxybiphenyl
CID 604312
4-(Pentyloxy)biphenyl
CID 7021155
Benzene, 1-(1-methyl-1-phenylethyl)-4-(2-propen-1-yloxy)-
CID 110269
4-Butoxybiphenyl
CID 249799
4-Hexyloxy-biphenyl
CID 3089802
Benzene, 1-(1,1-dimethylethyl)-4-(phenylmethoxy)-
CID 11736600

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The IUPAC name of 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene (CID 123706540) is 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene.
What is the SMILES notation for 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The canonical SMILES for 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene is CCC(CC(C)C)c1ccc(OC(C)OSc2ccccc2)cc1.
What is the InChIKey of 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
The InChIKey is PWHJFXCPUOTRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2S/c1-5-18(15-16(2)3)19-11-13-20(14-12-19)22-17(4)23-24-21-9-7-6-8-10-21/h6-14,16-18H,5,15H2,1-4H3.
What are the key properties of 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene?
1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene has a molecular weight of 344.52 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene is sourced from PubChem (CID 123706540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).