(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene

C10H18S2 — CID 139386659

IUPAC(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene
SMILESCC/C=C/C=C(\SC)SCCC
InChIInChI=1S/C10H18S2/c1-4-6-7-8-10(11-3)12-9-5-2/h6-8H,4-5,9H2,1-3H3/b7-6+,10-8+
InChIKeyNTNZTXZJEFLIPV-LQPGMRSMSA-N
MW202.39 g/mol
LogP4.30
Rot. Bonds6

About (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene

(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene (PubChem CID 139386659) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene.

Molecular Properties

Compound Name(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene
PubChem CID139386659
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene
SMILESCC/C=C/C=C(\SC)SCCC
InChIInChI=1S/C10H18S2/c1-4-6-7-8-10(11-3)12-9-5-2/h6-8H,4-5,9H2,1-3H3/b7-6+,10-8+
InChIKeyNTNZTXZJEFLIPV-LQPGMRSMSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-octa-3,5-diene
CID 173104147
(E)-1-(methyldisulfanyl)-1-methylsulfanylbut-1-ene
CID 12579114
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
(3Z,5E)-5-propylsulfanylnona-3,5-diene
CID 129267420
[(2Z,4Z)-hepta-2,4-dien-2-yl]-methoxyazanium
CID 142322439
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
(2Z,4Z)-N-methylhepta-2,4-dien-2-amine
CID 89431682
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
CID 145391343
bis(propylsulfanyl)methanone
CID 536266
(E)-1-propylsulfanylbut-1-ene
CID 12664845
(3E,5Z)-3-chloroocta-1,3,5-triene
CID 143682156

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene?
The IUPAC name of (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene (CID 139386659) is (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene.
What is the SMILES notation for (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene?
The canonical SMILES for (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene is CC/C=C/C=C(\SC)SCCC.
What is the InChIKey of (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene?
The InChIKey is NTNZTXZJEFLIPV-LQPGMRSMSA-N. The full InChI is InChI=1S/C10H18S2/c1-4-6-7-8-10(11-3)12-9-5-2/h6-8H,4-5,9H2,1-3H3/b7-6+,10-8+.
What are the key properties of (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene?
(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene has a molecular weight of 202.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene is sourced from PubChem (CID 139386659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).