2,2,9,9-tetramethyldecane-3-thiol

C14H30S — CID 155176298

IUPAC2,2,9,9-tetramethyldecane-3-thiol
SMILESCC(C)(C)CCCCCC(S)C(C)(C)C
InChIInChI=1S/C14H30S/c1-13(2,3)11-9-7-8-10-12(15)14(4,5)6/h12,15H,7-11H2,1-6H3
InChIKeyBTGCBWNNLQJTBJ-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.33
Rot. Bonds5

About 2,2,9,9-tetramethyldecane-3-thiol

2,2,9,9-tetramethyldecane-3-thiol (PubChem CID 155176298) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 2,2,9,9-tetramethyldecane-3-thiol.

Molecular Properties

Compound Name2,2,9,9-tetramethyldecane-3-thiol
PubChem CID155176298
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name2,2,9,9-tetramethyldecane-3-thiol
SMILESCC(C)(C)CCCCCC(S)C(C)(C)C
InChIInChI=1S/C14H30S/c1-13(2,3)11-9-7-8-10-12(15)14(4,5)6/h12,15H,7-11H2,1-6H3
InChIKeyBTGCBWNNLQJTBJ-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.33
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

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CID 57491849
2,2,12,12-tetramethyl-3-(2,2,12,12-tetramethyltridecan-3-ylperoxy)tridecane
CID 150462473
2,2,8,8-tetramethyl-3-propan-2-ylnonane
CID 174911208
1,1-difluoro-6,6-dimethylheptane
CID 162546967
2,2,22,22-tetramethyl-12-nonyltricosane
CID 150859167
2,2,7,13-tetramethyltetradecane
CID 164934007
2-(6,6-dimethylheptyl)-8,8-dimethylnonan-1-ol
CID 129034366
2,2,13-trimethylpentadecane
CID 150334228
9,9-dimethyldecane-1-thiol
CID 522495
1,1,1-trifluoro-2,10,10-trimethylundecane
CID 89223709
9,9-dimethyldecan-3-ol
CID 156689502
7-chloro-2,2-dimethyloctane
CID 64515628

Frequently Asked Questions

What is the IUPAC name of 2,2,9,9-tetramethyldecane-3-thiol?
The IUPAC name of 2,2,9,9-tetramethyldecane-3-thiol (CID 155176298) is 2,2,9,9-tetramethyldecane-3-thiol.
What is the SMILES notation for 2,2,9,9-tetramethyldecane-3-thiol?
The canonical SMILES for 2,2,9,9-tetramethyldecane-3-thiol is CC(C)(C)CCCCCC(S)C(C)(C)C.
What is the InChIKey of 2,2,9,9-tetramethyldecane-3-thiol?
The InChIKey is BTGCBWNNLQJTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-13(2,3)11-9-7-8-10-12(15)14(4,5)6/h12,15H,7-11H2,1-6H3.
What are the key properties of 2,2,9,9-tetramethyldecane-3-thiol?
2,2,9,9-tetramethyldecane-3-thiol has a molecular weight of 230.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,9,9-tetramethyldecane-3-thiol is sourced from PubChem (CID 155176298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).