2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol

C17H30OS — CID 166441704

IUPAC2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCO
InChIInChI=1S/C17H30OS/c1-6-17(5,19-14-13-18)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,18H,1,7-8,10,12-14H2,2-5H3/b16-11+/t17-/m1/s1
InChIKeyNGIJAKLAVHTFMJ-ABPVARSCSA-N
MW282.49 g/mol
LogP5.13
Rot. Bonds10

About 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol

2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol (PubChem CID 166441704) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
PubChem CID166441704
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol
SMILESC=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCO
InChIInChI=1S/C17H30OS/c1-6-17(5,19-14-13-18)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,18H,1,7-8,10,12-14H2,2-5H3/b16-11+/t17-/m1/s1
InChIKeyNGIJAKLAVHTFMJ-ABPVARSCSA-N
XLogP5.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol with MolForge

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Related Compounds

2-(3,7-dimethylocta-1,6-dien-3-ylsulfanyl)-N,N-dimethylethanamine
CID 110180529
(6E)-2,6,10,10-tetramethylundeca-2,6-diene
CID 59164889
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trien-1-ol
CID 5362831
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E)-2,6,10-trimethyldodeca-2,6,11-triene-1,10-diol
CID 57418031
1-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-2,6-diene
CID 76549407
3,7-dimethylocta-1,6-dien-3-ylsulfanyl(methylsulfanyl)methanone
CID 15754573

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol?
The IUPAC name of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol (CID 166441704) is 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol.
What is the SMILES notation for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol?
The canonical SMILES for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol is C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)SCCO.
What is the InChIKey of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol?
The InChIKey is NGIJAKLAVHTFMJ-ABPVARSCSA-N. The full InChI is InChI=1S/C17H30OS/c1-6-17(5,19-14-13-18)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,18H,1,7-8,10,12-14H2,2-5H3/b16-11+/t17-/m1/s1.
What are the key properties of 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol?
2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol has a molecular weight of 282.49 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]sulfanylethanol is sourced from PubChem (CID 166441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).