2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine

C14H21NS — CID 70879466

IUPAC2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
SMILESC/C=c1/cccc/c1=C(/C)SCCN(C)C
InChIInChI=1S/C14H21NS/c1-5-13-8-6-7-9-14(13)12(2)16-11-10-15(3)4/h5-9H,10-11H2,1-4H3/b13-5-,14-12+
InChIKeyDGUVIHQVDNFTSR-BEAYEYLMSA-N
MW235.40 g/mol
LogP1.91
Rot. Bonds4

About 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine

2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 70879466) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
PubChem CID70879466
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine
SMILESC/C=c1/cccc/c1=C(/C)SCCN(C)C
InChIInChI=1S/C14H21NS/c1-5-13-8-6-7-9-14(13)12(2)16-11-10-15(3)4/h5-9H,10-11H2,1-4H3/b13-5-,14-12+
InChIKeyDGUVIHQVDNFTSR-BEAYEYLMSA-N
XLogP1.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine (CID 70879466) is 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine is C/C=c1/cccc/c1=C(/C)SCCN(C)C.
What is the InChIKey of 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is DGUVIHQVDNFTSR-BEAYEYLMSA-N. The full InChI is InChI=1S/C14H21NS/c1-5-13-8-6-7-9-14(13)12(2)16-11-10-15(3)4/h5-9H,10-11H2,1-4H3/b13-5-,14-12+.
What are the key properties of 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine?
2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 235.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-1-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 70879466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).