6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol

C13H23NOS — CID 135193060

IUPAC6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol
SMILESC=C/C(=C\C=C\C)SNCCCCCCO
InChIInChI=1S/C13H23NOS/c1-3-5-10-13(4-2)16-14-11-8-6-7-9-12-15/h3-5,10,14-15H,2,6-9,11-12H2,1H3/b5-3+,13-10+
InChIKeyYLKSCWRBKZLHIB-KOUJJRQTSA-N
MW241.40 g/mol
LogP3.42
Rot. Bonds10

About 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol

6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol (PubChem CID 135193060) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol.

Molecular Properties

Compound Name6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol
PubChem CID135193060
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol
SMILESC=C/C(=C\C=C\C)SNCCCCCCO
InChIInChI=1S/C13H23NOS/c1-3-5-10-13(4-2)16-14-11-8-6-7-9-12-15/h3-5,10,14-15H,2,6-9,11-12H2,1H3/b5-3+,13-10+
InChIKeyYLKSCWRBKZLHIB-KOUJJRQTSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol with MolForge

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Related Compounds

(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
7-(prop-2-enylamino)heptan-1-ol
CID 87378145
5-(prop-2-enylamino)pentan-1-ol
CID 62228256
decane;pentan-1-ol;prop-1-ene
CID 174418987
(10E,12E)-hexadeca-10,12,14-trien-1-ol
CID 134532994
5-(pent-4-enylamino)pentan-1-ol
CID 107317245
N-hydroxysulfanylhexan-1-amine
CID 89110477
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
12-(12-hydroxydodecylamino)dodecan-1-ol
CID 18618691
ethane-1,2-diol;propane-1,3-diol;prop-1-ene
CID 87614722
ethane-1,2-diol;propane-1,3-diol;bis(prop-1-ene)
CID 173377464

Frequently Asked Questions

What is the IUPAC name of 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol?
The IUPAC name of 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol (CID 135193060) is 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol.
What is the SMILES notation for 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol?
The canonical SMILES for 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol is C=C/C(=C\C=C\C)SNCCCCCCO.
What is the InChIKey of 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol?
The InChIKey is YLKSCWRBKZLHIB-KOUJJRQTSA-N. The full InChI is InChI=1S/C13H23NOS/c1-3-5-10-13(4-2)16-14-11-8-6-7-9-12-15/h3-5,10,14-15H,2,6-9,11-12H2,1H3/b5-3+,13-10+.
What are the key properties of 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol?
6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol has a molecular weight of 241.40 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol is sourced from PubChem (CID 135193060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).