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

3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
3-fluoro-5-(3-methylbutylsulfanylmethyl)aniline
CID 107749039
4-(3-aminobutylsulfanylmethyl)benzamide
CID 66233693
3-[2-methoxy-5-(3-methylbutylsulfanylmethyl)phenyl]prop-2-yn-1-ol
CID 107754586
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
3-fluoro-5-(3-methylbutylsulfanylmethyl)benzonitrile
CID 107749556
2-[[4-(2-methylpropoxy)phenyl]methylsulfanyl]ethylazanium
CID 7021394
5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
CID 103931443
2,4,6-tris(4-benzylsulfanylbutan-2-yloxy)-1,3,5-triazine
CID 139880662
2-methyl-6-(3-methylbutylsulfanylmethyl)phenol
CID 141259471

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).