(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene

C14H17NS — CID 166885740

IUPAC(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene
SMILESC=C/C=C\C(=C)C(=C)C(=C/C)/C(=C\C)N=S
InChIInChI=1S/C14H17NS/c1-6-9-10-11(4)12(5)13(7-2)14(8-3)15-16/h6-10H,1,4-5H2,2-3H3/b10-9-,13-7-,14-8+
InChIKeyFLRDATKQRRSMHS-YXGSLONLSA-N
MW231.36 g/mol
LogP4.42
Rot. Bonds6

About (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene

(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene (PubChem CID 166885740) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene.

Molecular Properties

Compound Name(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene
PubChem CID166885740
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene
SMILESC=C/C=C\C(=C)C(=C)C(=C/C)/C(=C\C)N=S
InChIInChI=1S/C14H17NS/c1-6-9-10-11(4)12(5)13(7-2)14(8-3)15-16/h6-10H,1,4-5H2,2-3H3/b10-9-,13-7-,14-8+
InChIKeyFLRDATKQRRSMHS-YXGSLONLSA-N
XLogP4.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.42
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

ethane;(3Z,6E)-6-methyl-5-methylideneocta-1,3,6-triene
CID 145268478
(2E,5Z)-3,4-dimethylidene-2-(2-methylprop-2-enylidene)octa-5,7-dienoic acid
CID 144579489
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301
(3Z,7Z,11Z)-2-methyl-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaene
CID 143476273
benzene;(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane;methane
CID 164901853
[(2Z,6Z)-4,5-dimethylidenenona-2,6,8-trien-3-yl]benzene
CID 142604894
(3Z,7Z)-2,3-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene;ethane
CID 145064081
(2Z,7Z)-4,6-dimethylidenedeca-2,7,9-trien-5-one;ethane;prop-1-ene
CID 144870179
N-ethyl-3-methylidenehepta-4,6-dien-2-imine
CID 123979704
2-bromohexa-1,3,5-triene
CID 91549125
(2E,5Z)-N-methyl-3,4-dimethylidene-2-prop-2-enylideneocta-5,7-dien-1-amine
CID 143109442

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene?
The IUPAC name of (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene (CID 166885740) is (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene.
What is the SMILES notation for (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene?
The canonical SMILES for (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene is C=C/C=C\C(=C)C(=C)C(=C/C)/C(=C\C)N=S.
What is the InChIKey of (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene?
The InChIKey is FLRDATKQRRSMHS-YXGSLONLSA-N. The full InChI is InChI=1S/C14H17NS/c1-6-9-10-11(4)12(5)13(7-2)14(8-3)15-16/h6-10H,1,4-5H2,2-3H3/b10-9-,13-7-,14-8+.
What are the key properties of (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene?
(3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene has a molecular weight of 231.36 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,8E)-7-ethylidene-5,6-dimethylidene-8-thionitrosodeca-1,3,8-triene is sourced from PubChem (CID 166885740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).