(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene

C9H12S — CID 144863707

IUPAC(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene
SMILESC=C/C=C\C(=C)S.C=C=C
InChIInChI=1S/C6H8S.C3H4/c1-3-4-5-6(2)7;1-3-2/h3-5,7H,1-2H2;1-2H2/b5-4-;
InChIKeyLINDWTQIFZHPBQ-MKWAYWHRSA-N
MW152.26 g/mol
LogP3.13
Rot. Bonds2

About (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene

(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene (PubChem CID 144863707) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene.

Molecular Properties

Compound Name(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene
PubChem CID144863707
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene
SMILESC=C/C=C\C(=C)S.C=C=C
InChIInChI=1S/C6H8S.C3H4/c1-3-4-5-6(2)7;1-3-2/h3-5,7H,1-2H2;1-2H2/b5-4-;
InChIKeyLINDWTQIFZHPBQ-MKWAYWHRSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 53.13
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

(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
2-bromohexa-1,3,5-triene
CID 91549125
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
sodium (3Z)-hexa-1,3,5-triene-2-thiolate
CID 145184623
bis(buta-1,3-diene);propa-1,2-diene
CID 174876021
(3Z,5Z)-7-aminohepta-1,3,5-triene-2-thiol
CID 89418541
(3Z,5Z)-7-fluorohepta-1,3,5-triene-2-thiol
CID 155374240
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
trifluoro-[(3Z)-hexa-1,3,5-trien-2-yl]-λ4-sulfane
CID 143945193
hexa-1,3,5-trien-2-yl(trimethyl)azanium
CID 123638146
2-methylsulfanylhexa-1,3,5-triene
CID 123672655

Frequently Asked Questions

What is the IUPAC name of (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene?
The IUPAC name of (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene (CID 144863707) is (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene?
The canonical SMILES for (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene is C=C/C=C\C(=C)S.C=C=C.
What is the InChIKey of (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene?
The InChIKey is LINDWTQIFZHPBQ-MKWAYWHRSA-N. The full InChI is InChI=1S/C6H8S.C3H4/c1-3-4-5-6(2)7;1-3-2/h3-5,7H,1-2H2;1-2H2/b5-4-;.
What are the key properties of (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene?
(3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene has a molecular weight of 152.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene-2-thiol;propa-1,2-diene is sourced from PubChem (CID 144863707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).