(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene

C10H15ClS2 — CID 134921058

IUPAC(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
SMILESC=CCS/C(Cl)=C\C=C\SCCC
InChIInChI=1S/C10H15ClS2/c1-3-7-12-9-5-6-10(11)13-8-4-2/h4-6,9H,2-3,7-8H2,1H3/b9-5+,10-6-
InChIKeyXSCOLPVWLVHBRU-POQLCMLLSA-N
MW234.82 g/mol
LogP4.64
Rot. Bonds7

About (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene

(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene (PubChem CID 134921058) has the molecular formula C10H15ClS2 and a molecular weight of 234.82 g/mol. Its IUPAC name is (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
PubChem CID134921058
Molecular FormulaC10H15ClS2
Molecular Weight234.82 g/mol
Exact Mass234.03
IUPAC Name(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
SMILESC=CCS/C(Cl)=C\C=C\SCCC
InChIInChI=1S/C10H15ClS2/c1-3-7-12-9-5-6-10(11)13-8-4-2/h4-6,9H,2-3,7-8H2,1H3/b9-5+,10-6-
InChIKeyXSCOLPVWLVHBRU-POQLCMLLSA-N
XLogP4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.82
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bisethylthio-1,3-butadiene
CID 129808633
(1E,3E)-1,4-bis(ethylsulfanyl)buta-1,3-diene
CID 13107146
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
CID 134920888
1-Buta-1,3-dienylsulfanylbutane
CID 73186256
(1E)-1-chloro-1-ethylsulfanylbuta-1,3-diene
CID 88272030
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853
(1E)-2-chloro-1-ethylsulfanylbuta-1,3-diene
CID 139323996
1-Butyl-1-chlorothiophene
CID 140091525
1-Butan-2-yl-1-sulfanylthiophene
CID 141013246
(3Z)-4-[2-[(1E)-1-chlorobuta-1,3-dienyl]sulfanylethylsulfanyl]penta-1,3-diene
CID 143051237
(3S)-2-[(1Z)-buta-1,3-dienyl]sulfanyl-3-chlorobutane
CID 174092975
1-[(1E)-buta-1,3-dienyl]sulfanylbutane
CID 13691920

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene?
The IUPAC name of (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene (CID 134921058) is (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene.
What is the SMILES notation for (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene?
The canonical SMILES for (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene is C=CCS/C(Cl)=C\C=C\SCCC.
What is the InChIKey of (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene?
The InChIKey is XSCOLPVWLVHBRU-POQLCMLLSA-N. The full InChI is InChI=1S/C10H15ClS2/c1-3-7-12-9-5-6-10(11)13-8-4-2/h4-6,9H,2-3,7-8H2,1H3/b9-5+,10-6-.
What are the key properties of (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene?
(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene has a molecular weight of 234.82 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene is sourced from PubChem (CID 134921058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).