3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol

C20H42O2S — CID 150466211

IUPAC3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(CC)(OC(C)C)OC(C)C
InChIInChI=1S/C20H42O2S/c1-7-9-10-11-12-13-14-19(15-16-23)20(8-2,21-17(3)4)22-18(5)6/h17-19,23H,7-16H2,1-6H3
InChIKeyHQVHYMSIHHRIOI-UHFFFAOYSA-N
MW346.62 g/mol
LogP6.63
Rot. Bonds15

About 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol

3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol (PubChem CID 150466211) has the molecular formula C20H42O2S and a molecular weight of 346.62 g/mol. Its IUPAC name is 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol.

Molecular Properties

Compound Name3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
PubChem CID150466211
Molecular FormulaC20H42O2S
Molecular Weight346.62 g/mol
Exact Mass346.29
IUPAC Name3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol
SMILESCCCCCCCCC(CCS)C(CC)(OC(C)C)OC(C)C
InChIInChI=1S/C20H42O2S/c1-7-9-10-11-12-13-14-19(15-16-23)20(8-2,21-17(3)4)22-18(5)6/h17-19,23H,7-16H2,1-6H3
InChIKeyHQVHYMSIHHRIOI-UHFFFAOYSA-N
XLogP6.63
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(trichloromethyl)undecane-1-thiol
CID 150544177
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
1,1,1-trifluoro-3-[tri(propan-2-yloxy)methyl]undecane
CID 151669303
4-tert-butyldecane-1-thiol
CID 88900785
4,4-dimethoxy-5-propyltridecane
CID 151317508
3,3-dibutoxy-4-(3-methoxypropyl)dodecane
CID 158251211
3,3-bis(2-methoxyethoxy)-4-propyldodecane
CID 151863987
1-(2-methylprop-1-enoxy)-3-[tri(propan-2-yloxy)methyl]undecane
CID 152505877
4-[tri(propan-2-yloxy)methyl]dodecanoic acid
CID 151455459
3-hydroperoxy-3-[3-hydroperoxy-4-(2-methylpropyl)heptadecan-3-yl]peroxy-4-(2-methylpropyl)heptadecane
CID 87740651
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol?
The IUPAC name of 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol (CID 150466211) is 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol.
What is the SMILES notation for 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol?
The canonical SMILES for 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol is CCCCCCCCC(CCS)C(CC)(OC(C)C)OC(C)C.
What is the InChIKey of 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol?
The InChIKey is HQVHYMSIHHRIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2S/c1-7-9-10-11-12-13-14-19(15-16-23)20(8-2,21-17(3)4)22-18(5)6/h17-19,23H,7-16H2,1-6H3.
What are the key properties of 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol?
3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol has a molecular weight of 346.62 g/mol, XLogP of 6.63, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-di(propan-2-yloxy)propyl]undecane-1-thiol is sourced from PubChem (CID 150466211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).