2-(2,2,2-trimethoxyethyl)nonane-1-thiol

C14H30O3S — CID 150864079

IUPAC2-(2,2,2-trimethoxyethyl)nonane-1-thiol
SMILESCCCCCCCC(CS)CC(OC)(OC)OC
InChIInChI=1S/C14H30O3S/c1-5-6-7-8-9-10-13(12-18)11-14(15-2,16-3)17-4/h13,18H,5-12H2,1-4H3
InChIKeyKSRJAOYMTBPRCS-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.88
Rot. Bonds12

About 2-(2,2,2-trimethoxyethyl)nonane-1-thiol

2-(2,2,2-trimethoxyethyl)nonane-1-thiol (PubChem CID 150864079) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-(2,2,2-trimethoxyethyl)nonane-1-thiol.

Molecular Properties

Compound Name2-(2,2,2-trimethoxyethyl)nonane-1-thiol
PubChem CID150864079
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name2-(2,2,2-trimethoxyethyl)nonane-1-thiol
SMILESCCCCCCCC(CS)CC(OC)(OC)OC
InChIInChI=1S/C14H30O3S/c1-5-6-7-8-9-10-13(12-18)11-14(15-2,16-3)17-4/h13,18H,5-12H2,1-4H3
InChIKeyKSRJAOYMTBPRCS-UHFFFAOYSA-N
XLogP3.88
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-pentyloctane-1-thiol
CID 170312154
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
6-pentyldocosane
CID 90762104

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trimethoxyethyl)nonane-1-thiol?
The IUPAC name of 2-(2,2,2-trimethoxyethyl)nonane-1-thiol (CID 150864079) is 2-(2,2,2-trimethoxyethyl)nonane-1-thiol.
What is the SMILES notation for 2-(2,2,2-trimethoxyethyl)nonane-1-thiol?
The canonical SMILES for 2-(2,2,2-trimethoxyethyl)nonane-1-thiol is CCCCCCCC(CS)CC(OC)(OC)OC.
What is the InChIKey of 2-(2,2,2-trimethoxyethyl)nonane-1-thiol?
The InChIKey is KSRJAOYMTBPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-5-6-7-8-9-10-13(12-18)11-14(15-2,16-3)17-4/h13,18H,5-12H2,1-4H3.
What are the key properties of 2-(2,2,2-trimethoxyethyl)nonane-1-thiol?
2-(2,2,2-trimethoxyethyl)nonane-1-thiol has a molecular weight of 278.46 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trimethoxyethyl)nonane-1-thiol is sourced from PubChem (CID 150864079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).