1-[bis(propylsulfanyl)methyl]-2-methoxybenzene

C14H22OS2 — CID 15503381

IUPAC1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
SMILESCCCSC(SCCC)c1ccccc1OC
InChIInChI=1S/C14H22OS2/c1-4-10-16-14(17-11-5-2)12-8-6-7-9-13(12)15-3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyALQCPTPYAGTSCF-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.98
Rot. Bonds8

About 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene

1-[bis(propylsulfanyl)methyl]-2-methoxybenzene (PubChem CID 15503381) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
PubChem CID15503381
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
SMILESCCCSC(SCCC)c1ccccc1OC
InChIInChI=1S/C14H22OS2/c1-4-10-16-14(17-11-5-2)12-8-6-7-9-13(12)15-3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyALQCPTPYAGTSCF-UHFFFAOYSA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 101140556
1-(1-heptylsulfanylpropyl)-2-methoxybenzene
CID 162410051
2-(2-methoxyphenyl)hexan-1-amine
CID 84753039
methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate
CID 134929980
1-methoxy-2-propylsulfanyloxybenzene
CID 143447979
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
1-butylsulfanyloxy-2-methoxybenzene
CID 145375234
1-(2-methoxyphenyl)-N-methylhexan-1-amine
CID 62608289
N-[1-(2-methoxyphenyl)-2-pentylsulfanylethyl]propan-1-amine
CID 107763020
1-(1-ethoxyethyl)-2-methoxybenzene
CID 141024824
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
(1S)-1-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)propyl]propan-1-amine
CID 102356404

Frequently Asked Questions

What is the IUPAC name of 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene?
The IUPAC name of 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene (CID 15503381) is 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene?
The canonical SMILES for 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene is CCCSC(SCCC)c1ccccc1OC.
What is the InChIKey of 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene?
The InChIKey is ALQCPTPYAGTSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c1-4-10-16-14(17-11-5-2)12-8-6-7-9-13(12)15-3/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene?
1-[bis(propylsulfanyl)methyl]-2-methoxybenzene has a molecular weight of 270.46 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(propylsulfanyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 15503381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).