11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol

C19H37NS2 — CID 139245712

IUPAC11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol
SMILESC/C=C/CC/C(NCCCCCCCCCCCS)=C(\C)S
InChIInChI=1S/C19H37NS2/c1-3-4-12-15-19(18(2)22)20-16-13-10-8-6-5-7-9-11-14-17-21/h3-4,20-22H,5-17H2,1-2H3/b4-3+,19-18-
InChIKeyUARWIUYSWYPVBT-ISWWZEDDSA-N
MW343.65 g/mol
LogP6.53
Rot. Bonds15

About 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol

11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol (PubChem CID 139245712) has the molecular formula C19H37NS2 and a molecular weight of 343.65 g/mol. Its IUPAC name is 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol.

Molecular Properties

Compound Name11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol
PubChem CID139245712
Molecular FormulaC19H37NS2
Molecular Weight343.65 g/mol
Exact Mass343.24
IUPAC Name11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol
SMILESC/C=C/CC/C(NCCCCCCCCCCCS)=C(\C)S
InChIInChI=1S/C19H37NS2/c1-3-4-12-15-19(18(2)22)20-16-13-10-8-6-5-7-9-11-14-17-21/h3-4,20-22H,5-17H2,1-2H3/b4-3+,19-18-
InChIKeyUARWIUYSWYPVBT-ISWWZEDDSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.65
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[2-(octadeca-9,12-dienylamino)ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
CID 91069123
(1Z)-1-[(2Z)-2-[(E)-prop-1-enyl]-1-thia-6-azacycloheptadec-2-en-5-ylidene]ethanethiol
CID 139245705
(10E)-N-butylheptadeca-1,10-dien-2-amine
CID 88562107
12-[[(Z)-octadec-9-enyl]amino]dodecane-1-thiol
CID 118073015
12-(Octadec-9-enylamino)dodecane-1-thiol
CID 123462088
2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-1,7,10,13,16,19-hexaen-2-yl]amino]ethanethiol
CID 126661375
(Z)-N-hex-1-en-2-yloctadec-9-en-1-amine
CID 138620359
(Z)-N-oct-1-en-2-yloctadec-9-en-1-amine
CID 138622393
(9Z,12Z)-N-[2-[2-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyldisulfanyl]ethyl]octadeca-9,12-dien-1-amine
CID 142659572
(10Z)-N-undec-10-enylnonadeca-1,10-dien-2-amine
CID 143317568
N-methyl-3-(methyldisulfanyl)-4-[[(9Z,12Z)-octadeca-9,12-dienyl]disulfanyl]butan-1-amine
CID 155073419
(Z)-N-prop-1-en-2-yloctadec-9-en-1-amine
CID 169802573

Frequently Asked Questions

What is the IUPAC name of 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol?
The IUPAC name of 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol (CID 139245712) is 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol.
What is the SMILES notation for 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol?
The canonical SMILES for 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol is C/C=C/CC/C(NCCCCCCCCCCCS)=C(\C)S.
What is the InChIKey of 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol?
The InChIKey is UARWIUYSWYPVBT-ISWWZEDDSA-N. The full InChI is InChI=1S/C19H37NS2/c1-3-4-12-15-19(18(2)22)20-16-13-10-8-6-5-7-9-11-14-17-21/h3-4,20-22H,5-17H2,1-2H3/b4-3+,19-18-.
What are the key properties of 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol?
11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol has a molecular weight of 343.65 g/mol, XLogP of 6.53, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2Z,6E)-2-sulfanylocta-2,6-dien-3-yl]amino]undecane-1-thiol is sourced from PubChem (CID 139245712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).