3-butyl-2-methyloctane-1-thiol

C13H28S — CID 142099297

IUPAC3-butyl-2-methyloctane-1-thiol
SMILESCCCCCC(CCCC)C(C)CS
InChIInChI=1S/C13H28S/c1-4-6-8-10-13(9-7-5-2)12(3)11-14/h12-14H,4-11H2,1-3H3
InChIKeySPIZVUVMGYDWNO-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.94
Rot. Bonds9

About 3-butyl-2-methyloctane-1-thiol

3-butyl-2-methyloctane-1-thiol (PubChem CID 142099297) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 3-butyl-2-methyloctane-1-thiol.

Molecular Properties

Compound Name3-butyl-2-methyloctane-1-thiol
PubChem CID142099297
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name3-butyl-2-methyloctane-1-thiol
SMILESCCCCCC(CCCC)C(C)CS
InChIInChI=1S/C13H28S/c1-4-6-8-10-13(9-7-5-2)12(3)11-14/h12-14H,4-11H2,1-3H3
InChIKeySPIZVUVMGYDWNO-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-butyl-10-methyloctadecane
CID 174796911
11-butyl-12-methyldocosane
CID 151619606
8-methyl-7-pentylhexadecane
CID 123739023
6-[(2S)-1-fluoropropan-2-yl]tridecane
CID 154930317
5,6-diethyldodecane
CID 90761715
8,9-dibutylhexadecane
CID 530025
5-butyl-6-ethyldodecane
CID 529932
2-methyldecane-1-thiol
CID 57124133
2-methylicosane-1-thiol
CID 87259428
11-butyl-4,12-dimethylhexacosane
CID 153276658
9,10-diethyloctadecane
CID 530164
7,8-dihexylicosane
CID 21490611

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyloctane-1-thiol?
The IUPAC name of 3-butyl-2-methyloctane-1-thiol (CID 142099297) is 3-butyl-2-methyloctane-1-thiol.
What is the SMILES notation for 3-butyl-2-methyloctane-1-thiol?
The canonical SMILES for 3-butyl-2-methyloctane-1-thiol is CCCCCC(CCCC)C(C)CS.
What is the InChIKey of 3-butyl-2-methyloctane-1-thiol?
The InChIKey is SPIZVUVMGYDWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-4-6-8-10-13(9-7-5-2)12(3)11-14/h12-14H,4-11H2,1-3H3.
What are the key properties of 3-butyl-2-methyloctane-1-thiol?
3-butyl-2-methyloctane-1-thiol has a molecular weight of 216.43 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyloctane-1-thiol is sourced from PubChem (CID 142099297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).