6-chloro-3-propylsulfanylhepta-1,3,5-triene

C10H15ClS — CID 123414853

IUPAC6-chloro-3-propylsulfanylhepta-1,3,5-triene
SMILESC=CC(=CC=C(C)Cl)SCCC
InChIInChI=1S/C10H15ClS/c1-4-8-12-10(5-2)7-6-9(3)11/h5-7H,2,4,8H2,1,3H3
InChIKeyPUHFOJOQEVJTML-UHFFFAOYSA-N
MW202.75 g/mol
LogP4.34
Rot. Bonds5

About 6-chloro-3-propylsulfanylhepta-1,3,5-triene

6-chloro-3-propylsulfanylhepta-1,3,5-triene (PubChem CID 123414853) has the molecular formula C10H15ClS and a molecular weight of 202.75 g/mol. Its IUPAC name is 6-chloro-3-propylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name6-chloro-3-propylsulfanylhepta-1,3,5-triene
PubChem CID123414853
Molecular FormulaC10H15ClS
Molecular Weight202.75 g/mol
Exact Mass202.06
IUPAC Name6-chloro-3-propylsulfanylhepta-1,3,5-triene
SMILESC=CC(=CC=C(C)Cl)SCCC
InChIInChI=1S/C10H15ClS/c1-4-8-12-10(5-2)7-6-9(3)11/h5-7H,2,4,8H2,1,3H3
InChIKeyPUHFOJOQEVJTML-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.75
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-2-chloro-5-(3,3,4,4-tetrafluorobutan-2-ylsulfanyl)hepta-1,3,5-triene
CID 142240817
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
CID 134920888
(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
CID 134921058
(3Z,5E)-6-propylsulfanylhepta-1,3,5-triene
CID 87995638
5-Butylsulfanylpenta-1,3-diene
CID 88431159
(3Z,5E)-5-butan-2-ylsulfanylhepta-1,3,5-triene
CID 88578150
(3Z)-3-prop-2-enylsulfanylpenta-1,3-diene
CID 118518966
2-Chloro-5-methylsulfanylhexa-1,3,5-triene
CID 123187716
5-Butan-2-ylsulfanylpenta-1,3-diene
CID 123196348
2-Chloro-5-propylsulfanylhexa-2,4-diene
CID 123251342
2-Chloro-5-propylsulfanylcyclohepta-1,3,5-triene
CID 123287151
Dimethyl-penta-1,3-dien-2-yl-propyl-lambda4-sulfane
CID 123535122

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propylsulfanylhepta-1,3,5-triene?
The IUPAC name of 6-chloro-3-propylsulfanylhepta-1,3,5-triene (CID 123414853) is 6-chloro-3-propylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for 6-chloro-3-propylsulfanylhepta-1,3,5-triene?
The canonical SMILES for 6-chloro-3-propylsulfanylhepta-1,3,5-triene is C=CC(=CC=C(C)Cl)SCCC.
What is the InChIKey of 6-chloro-3-propylsulfanylhepta-1,3,5-triene?
The InChIKey is PUHFOJOQEVJTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClS/c1-4-8-12-10(5-2)7-6-9(3)11/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 6-chloro-3-propylsulfanylhepta-1,3,5-triene?
6-chloro-3-propylsulfanylhepta-1,3,5-triene has a molecular weight of 202.75 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 123414853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).