1-(butoxymethyl)-4-methylsulfanylbenzene

C12H18OS — CID 54189278

IUPAC1-(butoxymethyl)-4-methylsulfanylbenzene
SMILESCCCCOCc1ccc(SC)cc1
InChIInChI=1S/C12H18OS/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeySKTSLAUBTDUASK-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.73
Rot. Bonds6

About 1-(butoxymethyl)-4-methylsulfanylbenzene

1-(butoxymethyl)-4-methylsulfanylbenzene (PubChem CID 54189278) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 1-(butoxymethyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(butoxymethyl)-4-methylsulfanylbenzene
PubChem CID54189278
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name1-(butoxymethyl)-4-methylsulfanylbenzene
SMILESCCCCOCc1ccc(SC)cc1
InChIInChI=1S/C12H18OS/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3
InChIKeySKTSLAUBTDUASK-UHFFFAOYSA-N
XLogP3.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.73
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

butoxymethylbenzene;ethane
CID 145341806
lithium;butoxymethylbenzene;hydride
CID 175482454
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
1-phenylsulfanyl-4-(propoxymethyl)benzene
CID 23528182
4-(hexoxymethyl)phenol
CID 14816980
1-methyl-4-(octoxymethyl)benzene
CID 86156710
1-[4-(2-butoxyethoxymethyl)phenyl]-N-methylmethanamine
CID 62457147
1-(2-methoxyethoxymethoxymethyl)-4-methylsulfanylbenzene
CID 101092504
1-[(4-methylsulfanylphenyl)methoxy]non-2-yn-4-ol
CID 56968385
1-(chloromethyl)-4-(dodecoxymethyl)benzene
CID 71367802
4-(butoxymethyl)-1,2-dimethylbenzene
CID 57131464
2-[4-(2-butoxyethoxymethyl)phenyl]-N-methylethanamine
CID 105349652

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(butoxymethyl)-4-methylsulfanylbenzene (CID 54189278) is 1-(butoxymethyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(butoxymethyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(butoxymethyl)-4-methylsulfanylbenzene is CCCCOCc1ccc(SC)cc1.
What is the InChIKey of 1-(butoxymethyl)-4-methylsulfanylbenzene?
The InChIKey is SKTSLAUBTDUASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-3-4-9-13-10-11-5-7-12(14-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(butoxymethyl)-4-methylsulfanylbenzene?
1-(butoxymethyl)-4-methylsulfanylbenzene has a molecular weight of 210.34 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 54189278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).