2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol

C13H30OS — CID 123864308

IUPAC2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol
SMILESCCCCCCC(CO)CCS(C)(C)C
InChIInChI=1S/C13H30OS/c1-5-6-7-8-9-13(12-14)10-11-15(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYZKNSVVVLLJPSQ-UHFFFAOYSA-N
MW234.45 g/mol
LogP3.65
Rot. Bonds9

About 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol

2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol (PubChem CID 123864308) has the molecular formula C13H30OS and a molecular weight of 234.45 g/mol. Its IUPAC name is 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol.

Molecular Properties

Compound Name2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol
PubChem CID123864308
Molecular FormulaC13H30OS
Molecular Weight234.45 g/mol
Exact Mass234.20
IUPAC Name2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol
SMILESCCCCCCC(CO)CCS(C)(C)C
InChIInChI=1S/C13H30OS/c1-5-6-7-8-9-13(12-14)10-11-15(2,3)4/h13-14H,5-12H2,1-4H3
InChIKeyYZKNSVVVLLJPSQ-UHFFFAOYSA-N
XLogP3.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Smd8gkv1UP
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J1Sjx3H46M
CID 146048067
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CID 11355943
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol?
The IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol (CID 123864308) is 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol.
What is the SMILES notation for 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol?
The canonical SMILES for 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol is CCCCCCC(CO)CCS(C)(C)C.
What is the InChIKey of 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol?
The InChIKey is YZKNSVVVLLJPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30OS/c1-5-6-7-8-9-13(12-14)10-11-15(2,3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol?
2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol has a molecular weight of 234.45 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trimethyl-λ4-sulfanyl)ethyl]octan-1-ol is sourced from PubChem (CID 123864308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).