(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol

C20H31NS — CID 130239489

IUPAC(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol
SMILESC=C(C1C=CC=CC1C(=C/CC)/C(=C\CC)CCS)N(C)C
InChIInChI=1S/C20H31NS/c1-6-10-17(14-15-22)19(11-7-2)20-13-9-8-12-18(20)16(3)21(4)5/h8-13,18,20,22H,3,6-7,14-15H2,1-2,4-5H3/b17-10-,19-11+
InChIKeyPZBOTLAHSBSKBE-ALAONZSNSA-N
MW317.54 g/mol
LogP5.41
Rot. Bonds8

About (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol

(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol (PubChem CID 130239489) has the molecular formula C20H31NS and a molecular weight of 317.54 g/mol. Its IUPAC name is (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol.

Molecular Properties

Compound Name(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol
PubChem CID130239489
Molecular FormulaC20H31NS
Molecular Weight317.54 g/mol
Exact Mass317.22
IUPAC Name(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol
SMILESC=C(C1C=CC=CC1C(=C/CC)/C(=C\CC)CCS)N(C)C
InChIInChI=1S/C20H31NS/c1-6-10-17(14-15-22)19(11-7-2)20-13-9-8-12-18(20)16(3)21(4)5/h8-13,18,20,22H,3,6-7,14-15H2,1-2,4-5H3/b17-10-,19-11+
InChIKeyPZBOTLAHSBSKBE-ALAONZSNSA-N
XLogP5.41
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol?
The IUPAC name of (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol (CID 130239489) is (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol.
What is the SMILES notation for (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol?
The canonical SMILES for (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol is C=C(C1C=CC=CC1C(=C/CC)/C(=C\CC)CCS)N(C)C.
What is the InChIKey of (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol?
The InChIKey is PZBOTLAHSBSKBE-ALAONZSNSA-N. The full InChI is InChI=1S/C20H31NS/c1-6-10-17(14-15-22)19(11-7-2)20-13-9-8-12-18(20)16(3)21(4)5/h8-13,18,20,22H,3,6-7,14-15H2,1-2,4-5H3/b17-10-,19-11+.
What are the key properties of (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol?
(Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol has a molecular weight of 317.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3Z)-4-[6-[1-(dimethylamino)ethenyl]cyclohexa-2,4-dien-1-yl]-3-propylidenehept-4-ene-1-thiol is sourced from PubChem (CID 130239489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).