1,4-bis(3-methylbutylsulfanylmethyl)benzene

C18H30S2 — CID 10686441

IUPAC1,4-bis(3-methylbutylsulfanylmethyl)benzene
SMILESCC(C)CCSCc1ccc(CSCCC(C)C)cc1
InChIInChI=1S/C18H30S2/c1-15(2)9-11-19-13-17-5-7-18(8-6-17)14-20-12-10-16(3)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyWVOYYQWKQLYTFK-UHFFFAOYSA-N
MW310.57 g/mol
LogP6.25
Rot. Bonds10

About 1,4-bis(3-methylbutylsulfanylmethyl)benzene

1,4-bis(3-methylbutylsulfanylmethyl)benzene (PubChem CID 10686441) has the molecular formula C18H30S2 and a molecular weight of 310.57 g/mol. Its IUPAC name is 1,4-bis(3-methylbutylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1,4-bis(3-methylbutylsulfanylmethyl)benzene
PubChem CID10686441
Molecular FormulaC18H30S2
Molecular Weight310.57 g/mol
Exact Mass310.18
IUPAC Name1,4-bis(3-methylbutylsulfanylmethyl)benzene
SMILESCC(C)CCSCc1ccc(CSCCC(C)C)cc1
InChIInChI=1S/C18H30S2/c1-15(2)9-11-19-13-17-5-7-18(8-6-17)14-20-12-10-16(3)4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyWVOYYQWKQLYTFK-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 56.25
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

Dibenzyl sulfide
CID 10867
Benzyl methyl disulfide
CID 12779
Benzyl methyl sulfide
CID 13016
1,4-Benzenedimethanethiol
CID 66043
4-Methylbenzyl mercaptan
CID 78252
2-Phenyl-1,3-dithiane
CID 21547
Bis(p-methylbenzyl) trisulfide
CID 571217
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
Mls002920509
CID 284509
5-Tert-butyl-2-phenyl-1,3-dithiane
CID 303717
5-tert-Butyl-2-(4-ethynylphenyl)-1,3-dithiane
CID 22421021

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-methylbutylsulfanylmethyl)benzene?
The IUPAC name of 1,4-bis(3-methylbutylsulfanylmethyl)benzene (CID 10686441) is 1,4-bis(3-methylbutylsulfanylmethyl)benzene.
What is the SMILES notation for 1,4-bis(3-methylbutylsulfanylmethyl)benzene?
The canonical SMILES for 1,4-bis(3-methylbutylsulfanylmethyl)benzene is CC(C)CCSCc1ccc(CSCCC(C)C)cc1.
What is the InChIKey of 1,4-bis(3-methylbutylsulfanylmethyl)benzene?
The InChIKey is WVOYYQWKQLYTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S2/c1-15(2)9-11-19-13-17-5-7-18(8-6-17)14-20-12-10-16(3)4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of 1,4-bis(3-methylbutylsulfanylmethyl)benzene?
1,4-bis(3-methylbutylsulfanylmethyl)benzene has a molecular weight of 310.57 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-methylbutylsulfanylmethyl)benzene is sourced from PubChem (CID 10686441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).