1,2-bis(methylsulfanyl)octane

C10H22S2 — CID 54304137

IUPAC1,2-bis(methylsulfanyl)octane
SMILESCCCCCCC(CSC)SC
InChIInChI=1S/C10H22S2/c1-4-5-6-7-8-10(12-3)9-11-2/h10H,4-9H2,1-3H3
InChIKeySGHMWUKPPQEXNE-UHFFFAOYSA-N
MW206.42 g/mol
LogP4.05
Rot. Bonds8

About 1,2-bis(methylsulfanyl)octane

1,2-bis(methylsulfanyl)octane (PubChem CID 54304137) has the molecular formula C10H22S2 and a molecular weight of 206.42 g/mol. Its IUPAC name is 1,2-bis(methylsulfanyl)octane.

Molecular Properties

Compound Name1,2-bis(methylsulfanyl)octane
PubChem CID54304137
Molecular FormulaC10H22S2
Molecular Weight206.42 g/mol
Exact Mass206.12
IUPAC Name1,2-bis(methylsulfanyl)octane
SMILESCCCCCCC(CSC)SC
InChIInChI=1S/C10H22S2/c1-4-5-6-7-8-10(12-3)9-11-2/h10H,4-9H2,1-3H3
InChIKeySGHMWUKPPQEXNE-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.42
LogP ≤ 54.05
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)pentacosane
CID 528999
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)octane?
The IUPAC name of 1,2-bis(methylsulfanyl)octane (CID 54304137) is 1,2-bis(methylsulfanyl)octane.
What is the SMILES notation for 1,2-bis(methylsulfanyl)octane?
The canonical SMILES for 1,2-bis(methylsulfanyl)octane is CCCCCCC(CSC)SC.
What is the InChIKey of 1,2-bis(methylsulfanyl)octane?
The InChIKey is SGHMWUKPPQEXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S2/c1-4-5-6-7-8-10(12-3)9-11-2/h10H,4-9H2,1-3H3.
What are the key properties of 1,2-bis(methylsulfanyl)octane?
1,2-bis(methylsulfanyl)octane has a molecular weight of 206.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(methylsulfanyl)octane is sourced from PubChem (CID 54304137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).