1,2-bis(methylsulfanyl)pentacosane

C27H56S2 — CID 528999

IUPAC1,2-bis(methylsulfanyl)pentacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CSC)SC
InChIInChI=1S/C27H56S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-3)26-28-2/h27H,4-26H2,1-3H3
InChIKeyHZAHQJWPGNXPCN-UHFFFAOYSA-N
MW444.88 g/mol
LogP10.68
Rot. Bonds25

About 1,2-bis(methylsulfanyl)pentacosane

1,2-bis(methylsulfanyl)pentacosane (PubChem CID 528999) has the molecular formula C27H56S2 and a molecular weight of 444.88 g/mol. Its IUPAC name is 1,2-bis(methylsulfanyl)pentacosane.

Molecular Properties

Compound Name1,2-bis(methylsulfanyl)pentacosane
PubChem CID528999
Molecular FormulaC27H56S2
Molecular Weight444.88 g/mol
Exact Mass444.38
IUPAC Name1,2-bis(methylsulfanyl)pentacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CSC)SC
InChIInChI=1S/C27H56S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-3)26-28-2/h27H,4-26H2,1-3H3
InChIKeyHZAHQJWPGNXPCN-UHFFFAOYSA-N
XLogP10.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 510.68
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

1,2-bis(methylsulfanyl)octane
CID 54304137
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
1-methylsulfanyloctan-2-amine
CID 62693396
4-(methylsulfanylmethyl)decane
CID 167202079
14-methylsulfanyldocosanoic acid
CID 134128397
3-methylsulfanylheptane;propane
CID 162726510
3-nonan-3-ylsulfanylnonane
CID 54313022
6-butylsulfanyldodecane
CID 137401964
7-(disulfanyl)tetracosane
CID 175109513
3-octan-3-ylsulfanyloctane
CID 15742914
azane;2-methyloctadecane
CID 175414560
11-octadecan-9-yl-10,12-dioctylhenicosane
CID 91046537

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(methylsulfanyl)pentacosane?
The IUPAC name of 1,2-bis(methylsulfanyl)pentacosane (CID 528999) is 1,2-bis(methylsulfanyl)pentacosane.
What is the SMILES notation for 1,2-bis(methylsulfanyl)pentacosane?
The canonical SMILES for 1,2-bis(methylsulfanyl)pentacosane is CCCCCCCCCCCCCCCCCCCCCCCC(CSC)SC.
What is the InChIKey of 1,2-bis(methylsulfanyl)pentacosane?
The InChIKey is HZAHQJWPGNXPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29-3)26-28-2/h27H,4-26H2,1-3H3.
What are the key properties of 1,2-bis(methylsulfanyl)pentacosane?
1,2-bis(methylsulfanyl)pentacosane has a molecular weight of 444.88 g/mol, XLogP of 10.68, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(methylsulfanyl)pentacosane is sourced from PubChem (CID 528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).