(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol

C15H31NOS — CID 144712092

IUPAC(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol
SMILESC=C(O)[C@@H](CCS)CCCCCNCC(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(17)14(9-11-18)8-6-5-7-10-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m1/s1
InChIKeyLLEOSDQMDGIVCG-CQSZACIVSA-N
MW273.49 g/mol
LogP4.19
Rot. Bonds10

About (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol

(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol (PubChem CID 144712092) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol.

Molecular Properties

Compound Name(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol
PubChem CID144712092
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC Name(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol
SMILESC=C(O)[C@@H](CCS)CCCCCNCC(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(17)14(9-11-18)8-6-5-7-10-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m1/s1
InChIKeyLLEOSDQMDGIVCG-CQSZACIVSA-N
XLogP4.19
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-(2,2-dimethylpropylamino)-3-propyloct-1-en-2-ol
CID 144711875
(3R)-8-(2,2-dimethylpropylamino)-2-methylidene-3-(sulfanylmethyl)octan-1-ol
CID 144712185

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol?
The IUPAC name of (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol (CID 144712092) is (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol.
What is the SMILES notation for (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol?
The canonical SMILES for (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol is C=C(O)[C@@H](CCS)CCCCCNCC(C)(C)C.
What is the InChIKey of (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol?
The InChIKey is LLEOSDQMDGIVCG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H31NOS/c1-13(17)14(9-11-18)8-6-5-7-10-16-12-15(2,3)4/h14,16-18H,1,5-12H2,2-4H3/t14-/m1/s1.
What are the key properties of (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol?
(3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol has a molecular weight of 273.49 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2,2-dimethylpropylamino)-3-(2-sulfanylethyl)oct-1-en-2-ol is sourced from PubChem (CID 144712092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).