1,3-bis(octadecylsulfanylmethyl)benzene

C44H82S2 — CID 170908895

IUPAC1,3-bis(octadecylsulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCCCSCc1cccc(CSCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C44H82S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-45-41-43-36-35-37-44(40-43)42-46-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40H,3-34,38-39,41-42H2,1-2H3
InChIKeyILMWVXAUKIEZTQ-UHFFFAOYSA-N
MW675.27 g/mol
LogP16.68
Rot. Bonds38

About 1,3-bis(octadecylsulfanylmethyl)benzene

1,3-bis(octadecylsulfanylmethyl)benzene (PubChem CID 170908895) has the molecular formula C44H82S2 and a molecular weight of 675.27 g/mol. Its IUPAC name is 1,3-bis(octadecylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1,3-bis(octadecylsulfanylmethyl)benzene
PubChem CID170908895
Molecular FormulaC44H82S2
Molecular Weight675.27 g/mol
Exact Mass674.59
IUPAC Name1,3-bis(octadecylsulfanylmethyl)benzene
SMILESCCCCCCCCCCCCCCCCCCSCc1cccc(CSCCCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C44H82S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-45-41-43-36-35-37-44(40-43)42-46-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40H,3-34,38-39,41-42H2,1-2H3
InChIKeyILMWVXAUKIEZTQ-UHFFFAOYSA-N
XLogP16.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.27
LogP ≤ 516.68
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-ethenyl-3-(hexylsulfanylmethyl)benzene
CID 89419338
[4-(heptylsulfanylmethyl)phenyl]methanamine
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CID 139959247
ethane;1-(methylsulfanylmethyl)-3-(propylsulfanylmethyl)benzene
CID 145328307
2-(octylsulfanylmethyl)benzene-1,3-diol
CID 10659558
[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073
1-tert-butyl-4-(octylsulfanylmethyl)benzene
CID 10803615
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
CID 55112787
1,3-di(tetradecyl)benzene
CID 91053224
1-bromo-3-(propylsulfanylmethyl)benzene
CID 60645412
[4-(dodecylsulfanylmethyl)furan-2-yl]-triethylsilane
CID 15037123
[3-fluoro-5-(pentylsulfanylmethyl)phenyl]methanamine
CID 107752201

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(octadecylsulfanylmethyl)benzene?
The IUPAC name of 1,3-bis(octadecylsulfanylmethyl)benzene (CID 170908895) is 1,3-bis(octadecylsulfanylmethyl)benzene.
What is the SMILES notation for 1,3-bis(octadecylsulfanylmethyl)benzene?
The canonical SMILES for 1,3-bis(octadecylsulfanylmethyl)benzene is CCCCCCCCCCCCCCCCCCSCc1cccc(CSCCCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1,3-bis(octadecylsulfanylmethyl)benzene?
The InChIKey is ILMWVXAUKIEZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-45-41-43-36-35-37-44(40-43)42-46-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40H,3-34,38-39,41-42H2,1-2H3.
What are the key properties of 1,3-bis(octadecylsulfanylmethyl)benzene?
1,3-bis(octadecylsulfanylmethyl)benzene has a molecular weight of 675.27 g/mol, XLogP of 16.68, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(octadecylsulfanylmethyl)benzene is sourced from PubChem (CID 170908895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).