(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol

C11H18OS — CID 143107632

IUPAC(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol
SMILESCCCC(/C=C\S)=C\CCC1CO1
InChIInChI=1S/C11H18OS/c1-2-4-10(7-8-13)5-3-6-11-9-12-11/h5,7-8,11,13H,2-4,6,9H2,1H3/b8-7-,10-5+
InChIKeyJONIDDTWZDMWLN-GBLFQTLVSA-N
MW198.33 g/mol
LogP3.34
Rot. Bonds6

About (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol

(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol (PubChem CID 143107632) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol
PubChem CID143107632
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol
SMILESCCCC(/C=C\S)=C\CCC1CO1
InChIInChI=1S/C11H18OS/c1-2-4-10(7-8-13)5-3-6-11-9-12-11/h5,7-8,11,13H,2-4,6,9H2,1H3/b8-7-,10-5+
InChIKeyJONIDDTWZDMWLN-GBLFQTLVSA-N
XLogP3.34
TPSA12.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-oct-3-enyl]oxirane
CID 58906870
(E)-2-methyl-5-(oxiran-2-yl)pent-2-enoate
CID 22723709
(2S)-2-(5-methylhex-4-enyl)oxirane
CID 102089561
CID 175475934
CID 175475934
(2R)-2-pentyloxirane
CID 11147691
oxolane;2-propyloxirane
CID 175023929
2-nonadec-10-enyloxirane
CID 54194145
butane-1,1-diol;2-[2-(oxiran-2-yl)ethyl]oxirane
CID 19898407
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol (CID 143107632) is (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol is CCCC(/C=C\S)=C\CCC1CO1.
What is the InChIKey of (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol?
The InChIKey is JONIDDTWZDMWLN-GBLFQTLVSA-N. The full InChI is InChI=1S/C11H18OS/c1-2-4-10(7-8-13)5-3-6-11-9-12-11/h5,7-8,11,13H,2-4,6,9H2,1H3/b8-7-,10-5+.
What are the key properties of (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol?
(1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol has a molecular weight of 198.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-6-(oxiran-2-yl)-3-propylhexa-1,3-diene-1-thiol is sourced from PubChem (CID 143107632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).