1-dodecylsulfanyl-4-methylsulfanylbenzene

C19H32S2 — CID 146260586

IUPAC1-dodecylsulfanyl-4-methylsulfanylbenzene
SMILESCCCCCCCCCCCCSc1ccc(SC)cc1
InChIInChI=1S/C19H32S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-19-15-13-18(20-2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKeyGSMOJEAIXHUGCK-UHFFFAOYSA-N
MW324.60 g/mol
LogP7.42
Rot. Bonds13

About 1-dodecylsulfanyl-4-methylsulfanylbenzene

1-dodecylsulfanyl-4-methylsulfanylbenzene (PubChem CID 146260586) has the molecular formula C19H32S2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 1-dodecylsulfanyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-dodecylsulfanyl-4-methylsulfanylbenzene
PubChem CID146260586
Molecular FormulaC19H32S2
Molecular Weight324.60 g/mol
Exact Mass324.19
IUPAC Name1-dodecylsulfanyl-4-methylsulfanylbenzene
SMILESCCCCCCCCCCCCSc1ccc(SC)cc1
InChIInChI=1S/C19H32S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-19-15-13-18(20-2)14-16-19/h13-16H,3-12,17H2,1-2H3
InChIKeyGSMOJEAIXHUGCK-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 57.42
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-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
nickel;octylsulfanylbenzene
CID 157277722
4-pentylsulfanylbenzenethiol
CID 69215525
1-hexylsulfanyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 177499514
4-octadecylsulfanylpyridine
CID 177449547
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
4-dodecylsulfanylbenzaldehyde
CID 54048765
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
bromozinc(1+);hexylsulfanylbenzene
CID 146001940
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanyl-4-methylsulfanylbenzene?
The IUPAC name of 1-dodecylsulfanyl-4-methylsulfanylbenzene (CID 146260586) is 1-dodecylsulfanyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-dodecylsulfanyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-dodecylsulfanyl-4-methylsulfanylbenzene is CCCCCCCCCCCCSc1ccc(SC)cc1.
What is the InChIKey of 1-dodecylsulfanyl-4-methylsulfanylbenzene?
The InChIKey is GSMOJEAIXHUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S2/c1-3-4-5-6-7-8-9-10-11-12-17-21-19-15-13-18(20-2)14-16-19/h13-16H,3-12,17H2,1-2H3.
What are the key properties of 1-dodecylsulfanyl-4-methylsulfanylbenzene?
1-dodecylsulfanyl-4-methylsulfanylbenzene has a molecular weight of 324.60 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanyl-4-methylsulfanylbenzene is sourced from PubChem (CID 146260586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).