1,3-bis(2-methylsulfanylethylsulfanyl)benzene

C12H18S4 — CID 174193646

IUPAC1,3-bis(2-methylsulfanylethylsulfanyl)benzene
SMILESCSCCSc1cccc(SCCSC)c1
InChIInChI=1S/C12H18S4/c1-13-6-8-15-11-4-3-5-12(10-11)16-9-7-14-2/h3-5,10H,6-9H2,1-2H3
InChIKeyPFFLGJQIQFWCAF-UHFFFAOYSA-N
MW290.54 g/mol
LogP4.60
Rot. Bonds8

About 1,3-bis(2-methylsulfanylethylsulfanyl)benzene

1,3-bis(2-methylsulfanylethylsulfanyl)benzene (PubChem CID 174193646) has the molecular formula C12H18S4 and a molecular weight of 290.54 g/mol. Its IUPAC name is 1,3-bis(2-methylsulfanylethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-bis(2-methylsulfanylethylsulfanyl)benzene
PubChem CID174193646
Molecular FormulaC12H18S4
Molecular Weight290.54 g/mol
Exact Mass290.03
IUPAC Name1,3-bis(2-methylsulfanylethylsulfanyl)benzene
SMILESCSCCSc1cccc(SCCSC)c1
InChIInChI=1S/C12H18S4/c1-13-6-8-15-11-4-3-5-12(10-11)16-9-7-14-2/h3-5,10H,6-9H2,1-2H3
InChIKeyPFFLGJQIQFWCAF-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-methylsulfanylethylsulfanyl)benzene
CID 22897584
1-methylsulfanyl-3-(methylsulfanylmethylsulfanyl)benzene
CID 177473442
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
2-[2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]phenyl]sulfanylethylsulfanyl]ethanethiol
CID 155249081
2-(3-ethylsulfanylphenyl)sulfanylethanethiol
CID 140993719
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol
CID 158437250
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
S-[3-[2-[2-[3-(2-methylprop-2-enoylsulfanyl)phenyl]sulfanylethylsulfanyl]ethylsulfanyl]phenyl] 2-methylprop-2-enethioate
CID 170191904
3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]aniline
CID 79128230
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylsulfanylethylsulfanyl)benzene?
The IUPAC name of 1,3-bis(2-methylsulfanylethylsulfanyl)benzene (CID 174193646) is 1,3-bis(2-methylsulfanylethylsulfanyl)benzene.
What is the SMILES notation for 1,3-bis(2-methylsulfanylethylsulfanyl)benzene?
The canonical SMILES for 1,3-bis(2-methylsulfanylethylsulfanyl)benzene is CSCCSc1cccc(SCCSC)c1.
What is the InChIKey of 1,3-bis(2-methylsulfanylethylsulfanyl)benzene?
The InChIKey is PFFLGJQIQFWCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S4/c1-13-6-8-15-11-4-3-5-12(10-11)16-9-7-14-2/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1,3-bis(2-methylsulfanylethylsulfanyl)benzene?
1,3-bis(2-methylsulfanylethylsulfanyl)benzene has a molecular weight of 290.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylsulfanylethylsulfanyl)benzene is sourced from PubChem (CID 174193646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).