1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene

C16H26OS — CID 118424857

IUPAC1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene
SMILESCc1cc(OCCC(C)C)cc(C)c1SC(C)C
InChIInChI=1S/C16H26OS/c1-11(2)7-8-17-15-9-13(5)16(14(6)10-15)18-12(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMODCQBKCMDLWBQ-UHFFFAOYSA-N
MW266.45 g/mol
LogP5.23
Rot. Bonds6

About 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene

1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene (PubChem CID 118424857) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene
PubChem CID118424857
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene
SMILESCc1cc(OCCC(C)C)cc(C)c1SC(C)C
InChIInChI=1S/C16H26OS/c1-11(2)7-8-17-15-9-13(5)16(14(6)10-15)18-12(3)4/h9-12H,7-8H2,1-6H3
InChIKeyMODCQBKCMDLWBQ-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
3-methyl-5-(3-methylbutoxy)phenol
CID 103847271
(2S)-4-(4-bromo-3,5-dimethylphenoxy)butan-2-ol
CID 129387597
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
2-methyl-4-(4-methylpentoxy)aniline
CID 43436417
2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
5-(4-bromo-3,5-dimethylphenoxy)-3-methylpentane-1-thiol
CID 107727257
ethane;1-(3-methylbutoxy)-3-propoxybenzene
CID 170603501
2-[3-(3-methylbutoxy)phenoxy]ethanamine
CID 25256004
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
CID 54799350

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene?
The IUPAC name of 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene (CID 118424857) is 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene is Cc1cc(OCCC(C)C)cc(C)c1SC(C)C.
What is the InChIKey of 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene?
The InChIKey is MODCQBKCMDLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26OS/c1-11(2)7-8-17-15-9-13(5)16(14(6)10-15)18-12(3)4/h9-12H,7-8H2,1-6H3.
What are the key properties of 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene?
1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene has a molecular weight of 266.45 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-methylbutoxy)-2-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 118424857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).