(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol

C6H9ClS — CID 142924805

IUPAC(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol
SMILESCC/C(S)=C/C=C/Cl
InChIInChI=1S/C6H9ClS/c1-2-6(8)4-3-5-7/h3-5,8H,2H2,1H3/b5-3+,6-4-
InChIKeyXMURXWMQXBLLPV-UZNMPDEFSA-N
MW148.66 g/mol
LogP2.96
Rot. Bonds2

About (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol

(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol (PubChem CID 142924805) has the molecular formula C6H9ClS and a molecular weight of 148.66 g/mol. Its IUPAC name is (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol.

Molecular Properties

Compound Name(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol
PubChem CID142924805
Molecular FormulaC6H9ClS
Molecular Weight148.66 g/mol
Exact Mass148.01
IUPAC Name(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol
SMILESCC/C(S)=C/C=C/Cl
InChIInChI=1S/C6H9ClS/c1-2-6(8)4-3-5-7/h3-5,8H,2H2,1H3/b5-3+,6-4-
InChIKeyXMURXWMQXBLLPV-UZNMPDEFSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane
CID 143343718
(1E,3Z,5E)-1-chloroocta-1,3,5-triene
CID 142113042
(1E,3E)-1-chloro-4-ethoxybuta-1,3-diene
CID 142586184
(1E,3Z)-1-chloro-4-methylhexa-1,3,5-triene
CID 87415346
(5E,7E,9E)-10-chlorodeca-5,7,9-trien-4-one
CID 15455933
1-nitrobut-1-ene-2-thiol
CID 175323961
(3Z,5E)-1-chlorodeca-1,3,5-triene
CID 138968587
(1E,3E)-1-chloronona-1,3-diene
CID 10964790
N'-[(1E,3E,5Z)-1-chlorohepta-1,3,5-trien-4-yl]methanimidamide
CID 88578735
(3E)-1-chlorodeca-1,3-diene
CID 177456739
(1E,3E)-1-chlorododeca-1,3-diene
CID 15469424
3-(chloromethylidene)pentane;silane
CID 175302287

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol?
The IUPAC name of (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol (CID 142924805) is (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol.
What is the SMILES notation for (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol?
The canonical SMILES for (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol is CC/C(S)=C/C=C/Cl.
What is the InChIKey of (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol?
The InChIKey is XMURXWMQXBLLPV-UZNMPDEFSA-N. The full InChI is InChI=1S/C6H9ClS/c1-2-6(8)4-3-5-7/h3-5,8H,2H2,1H3/b5-3+,6-4-.
What are the key properties of (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol?
(3Z,5E)-6-chlorohexa-3,5-diene-3-thiol has a molecular weight of 148.66 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-chlorohexa-3,5-diene-3-thiol is sourced from PubChem (CID 142924805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).