(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol

C11H18OS — CID 167210204

IUPAC(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol
SMILESC/C=C(\C=C(/C)S)C1CCOCC1
InChIInChI=1S/C11H18OS/c1-3-10(8-9(2)13)11-4-6-12-7-5-11/h3,8,11,13H,4-7H2,1-2H3/b9-8+,10-3+
InChIKeyURAMVPGCJOGHRR-UTDLVPNFSA-N
MW198.33 g/mol
LogP3.19
Rot. Bonds2

About (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol

(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol (PubChem CID 167210204) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol
PubChem CID167210204
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol
SMILESC/C=C(\C=C(/C)S)C1CCOCC1
InChIInChI=1S/C11H18OS/c1-3-10(8-9(2)13)11-4-6-12-7-5-11/h3,8,11,13H,4-7H2,1-2H3/b9-8+,10-3+
InChIKeyURAMVPGCJOGHRR-UTDLVPNFSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol?
The IUPAC name of (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol (CID 167210204) is (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol.
What is the SMILES notation for (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol?
The canonical SMILES for (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol is C/C=C(\C=C(/C)S)C1CCOCC1.
What is the InChIKey of (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol?
The InChIKey is URAMVPGCJOGHRR-UTDLVPNFSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-10(8-9(2)13)11-4-6-12-7-5-11/h3,8,11,13H,4-7H2,1-2H3/b9-8+,10-3+.
What are the key properties of (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol?
(2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol has a molecular weight of 198.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(oxan-4-yl)hexa-2,4-diene-2-thiol is sourced from PubChem (CID 167210204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).