1-tert-butylsulfanylhexane

C10H22S — CID 12957071

IUPAC1-tert-butylsulfanylhexane
SMILESCCCCCCSC(C)(C)C
InChIInChI=1S/C10H22S/c1-5-6-7-8-9-11-10(2,3)4/h5-9H2,1-4H3
InChIKeyGDECGPHCJQKHAZ-UHFFFAOYSA-N
MW174.35 g/mol
LogP4.10
Rot. Bonds5

About 1-tert-butylsulfanylhexane

1-tert-butylsulfanylhexane (PubChem CID 12957071) has the molecular formula C10H22S and a molecular weight of 174.35 g/mol. Its IUPAC name is 1-tert-butylsulfanylhexane.

Molecular Properties

Compound Name1-tert-butylsulfanylhexane
PubChem CID12957071
Molecular FormulaC10H22S
Molecular Weight174.35 g/mol
Exact Mass174.14
IUPAC Name1-tert-butylsulfanylhexane
SMILESCCCCCCSC(C)(C)C
InChIInChI=1S/C10H22S/c1-5-6-7-8-9-11-10(2,3)4/h5-9H2,1-4H3
InChIKeyGDECGPHCJQKHAZ-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.35
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-tert-butylsulfanylbutane;triiodovanadium
CID 157432361
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2,2-dimethylpropane;heptane
CID 144531055
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylhexane?
The IUPAC name of 1-tert-butylsulfanylhexane (CID 12957071) is 1-tert-butylsulfanylhexane.
What is the SMILES notation for 1-tert-butylsulfanylhexane?
The canonical SMILES for 1-tert-butylsulfanylhexane is CCCCCCSC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanylhexane?
The InChIKey is GDECGPHCJQKHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22S/c1-5-6-7-8-9-11-10(2,3)4/h5-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfanylhexane?
1-tert-butylsulfanylhexane has a molecular weight of 174.35 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylhexane is sourced from PubChem (CID 12957071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).