(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol

C13H26S — CID 167200037

IUPAC(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol
SMILESC/C(=C(/C)[C@@H](C)CC(C)(C)C)C(C)S
InChIInChI=1S/C13H26S/c1-9(8-13(5,6)7)10(2)11(3)12(4)14/h9,12,14H,8H2,1-7H3/b11-10+/t9-,12?/m0/s1
InChIKeyDLTJCRUICDYZKJ-UMRNJYTFSA-N
MW214.42 g/mol
LogP4.71
Rot. Bonds3

About (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol

(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol (PubChem CID 167200037) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol.

Molecular Properties

Compound Name(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol
PubChem CID167200037
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol
SMILESC/C(=C(/C)[C@@H](C)CC(C)(C)C)C(C)S
InChIInChI=1S/C13H26S/c1-9(8-13(5,6)7)10(2)11(3)12(4)14/h9,12,14H,8H2,1-7H3/b11-10+/t9-,12?/m0/s1
InChIKeyDLTJCRUICDYZKJ-UMRNJYTFSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-4,4-dimethylpentan-2-ol
CID 7014873
(2S)-N,2,4,4-tetramethylpentanamide
CID 58247049
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409
2,5,7,7-tetramethyl-N-propyloct-1-en-3-amine
CID 105005536
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
5,5-dimethylhexane-3-thiol
CID 23454501
methane;2,2,4-trimethylhexane
CID 159659116
azane;2,2,4-trimethylhexane
CID 87634842
2,6,6-trimethyl-4-prop-1-en-2-ylhept-1-ene
CID 90710749

Frequently Asked Questions

What is the IUPAC name of (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol?
The IUPAC name of (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol (CID 167200037) is (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol.
What is the SMILES notation for (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol?
The canonical SMILES for (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol is C/C(=C(/C)[C@@H](C)CC(C)(C)C)C(C)S.
What is the InChIKey of (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol?
The InChIKey is DLTJCRUICDYZKJ-UMRNJYTFSA-N. The full InChI is InChI=1S/C13H26S/c1-9(8-13(5,6)7)10(2)11(3)12(4)14/h9,12,14H,8H2,1-7H3/b11-10+/t9-,12?/m0/s1.
What are the key properties of (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol?
(E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol has a molecular weight of 214.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-3,4,5,7,7-pentamethyloct-3-ene-2-thiol is sourced from PubChem (CID 167200037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).