(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene

C6H9ClS — CID 163553317

IUPAC(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
SMILESC=C/C(=C\CCl)SC
InChIInChI=1S/C6H9ClS/c1-3-6(8-2)4-5-7/h3-4H,1,5H2,2H3/b6-4+
InChIKeyFKXSNNJAUMZRNH-GQCTYLIASA-N
MW148.66 g/mol
LogP2.66
Rot. Bonds3

About (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene

(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene (PubChem CID 163553317) has the molecular formula C6H9ClS and a molecular weight of 148.66 g/mol. Its IUPAC name is (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
PubChem CID163553317
Molecular FormulaC6H9ClS
Molecular Weight148.66 g/mol
Exact Mass148.01
IUPAC Name(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
SMILESC=C/C(=C\CCl)SC
InChIInChI=1S/C6H9ClS/c1-3-6(8-2)4-5-7/h3-4H,1,5H2,2H3/b6-4+
InChIKeyFKXSNNJAUMZRNH-GQCTYLIASA-N
XLogP2.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.66
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
dichloromethane;prop-2-enoic acid
CID 87132958
butane;(2E,4Z)-4-ethenyl-3-methylsulfanylhepta-2,4-diene
CID 145365968
1-chloro-3-ethylpent-2-ene
CID 15197587
(2Z,4E)-4-methylsulfanylhepta-2,4-diene
CID 89346881
bis(but-1-ene);tetrakis(2-methylpent-2-ene)
CID 158752842
4-chloro-2-methylbut-2-en-1-ol
CID 71386874
3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
CID 142108802
(E)-2,2,6-trichloro-4-methylhex-4-enenitrile
CID 14146953
3-chloroprop-1-ene;prop-1-ene;hydrochloride
CID 173189425

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene?
The IUPAC name of (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene (CID 163553317) is (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene.
What is the SMILES notation for (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene?
The canonical SMILES for (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene is C=C/C(=C\CCl)SC.
What is the InChIKey of (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene?
The InChIKey is FKXSNNJAUMZRNH-GQCTYLIASA-N. The full InChI is InChI=1S/C6H9ClS/c1-3-6(8-2)4-5-7/h3-4H,1,5H2,2H3/b6-4+.
What are the key properties of (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene?
(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene has a molecular weight of 148.66 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-methylsulfanylpenta-1,3-diene is sourced from PubChem (CID 163553317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).