(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol

C14H20OS — CID 144839159

IUPAC(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
SMILESC=C(C)/C(=C/C(/C=C/S)=C\OC)C/C=C/C
InChIInChI=1S/C14H20OS/c1-5-6-7-14(12(2)3)10-13(8-9-16)11-15-4/h5-6,8-11,16H,2,7H2,1,3-4H3/b6-5+,9-8+,13-11-,14-10-
InChIKeyMPZCSCQYYNZXAX-NMSLLWTASA-N
MW236.38 g/mol
LogP4.43
Rot. Bonds6

About (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol

(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol (PubChem CID 144839159) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol.

Molecular Properties

Compound Name(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
PubChem CID144839159
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol
SMILESC=C(C)/C(=C/C(/C=C/S)=C\OC)C/C=C/C
InChIInChI=1S/C14H20OS/c1-5-6-7-14(12(2)3)10-13(8-9-16)11-15-4/h5-6,8-11,16H,2,7H2,1,3-4H3/b6-5+,9-8+,13-11-,14-10-
InChIKeyMPZCSCQYYNZXAX-NMSLLWTASA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1E,3E)-1-methoxy-4,8-dimethylnona-1,3,7-triene
CID 13215975
1-Methoxy-2,6,10-trimethylundeca-1,3,5,9-tetraene
CID 87405298
(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
CID 89230402
1-(4-Methylcyclohexa-1,3-dien-1-yl)oxypropane-1-thiol
CID 89307256
(1E,3E,5E)-1-methoxy-2,6,10-trimethylundeca-1,3,5,9-tetraene
CID 89410726
(1E,3E,5Z)-1-methoxy-2,6,10-trimethylundeca-1,3,5,9-tetraene
CID 89410727
1-Ethoxy-4-(2-methylsulfanylethenyl)cyclohexa-1,3-diene
CID 90890230
5-Ethoxy-6,7-dimethylocta-2,5,7-triene-1-thiol
CID 91496081
ethane;(3Z)-4-[(Z)-2-methoxyethenyl]hepta-1,3-diene
CID 142061699
(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432
ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene
CID 142166088
O-[(1E,3Z)-hexa-1,3,5-trienyl] [(4Z)-3-methylidenehepta-4,6-dien-2-yl]sulfanylmethanethioate
CID 142166377

Frequently Asked Questions

What is the IUPAC name of (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol?
The IUPAC name of (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol (CID 144839159) is (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol.
What is the SMILES notation for (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol?
The canonical SMILES for (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol is C=C(C)/C(=C/C(/C=C/S)=C\OC)C/C=C/C.
What is the InChIKey of (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol?
The InChIKey is MPZCSCQYYNZXAX-NMSLLWTASA-N. The full InChI is InChI=1S/C14H20OS/c1-5-6-7-14(12(2)3)10-13(8-9-16)11-15-4/h5-6,8-11,16H,2,7H2,1,3-4H3/b6-5+,9-8+,13-11-,14-10-.
What are the key properties of (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol?
(1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol has a molecular weight of 236.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,4Z,7E)-3-(methoxymethylidene)-5-prop-1-en-2-ylnona-1,4,7-triene-1-thiol is sourced from PubChem (CID 144839159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).