2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol

C28H56OS — CID 123531369

IUPAC2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol
SMILESCCCCCC=CCCCCCCCC(CO)CCCCCCSCCCCCC
InChIInChI=1S/C28H56OS/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-28(27-29)24-20-17-18-22-26-30-25-21-8-6-4-2/h10-11,28-29H,3-9,12-27H2,1-2H3
InChIKeyKYBUMJVYWGSWNC-UHFFFAOYSA-N
MW440.82 g/mol
LogP9.73
Rot. Bonds25

About 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol

2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol (PubChem CID 123531369) has the molecular formula C28H56OS and a molecular weight of 440.82 g/mol. Its IUPAC name is 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol.

Molecular Properties

Compound Name2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol
PubChem CID123531369
Molecular FormulaC28H56OS
Molecular Weight440.82 g/mol
Exact Mass440.41
IUPAC Name2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol
SMILESCCCCCC=CCCCCCCCC(CO)CCCCCCSCCCCCC
InChIInChI=1S/C28H56OS/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-28(27-29)24-20-17-18-22-26-30-25-21-8-6-4-2/h10-11,28-29H,3-9,12-27H2,1-2H3
InChIKeyKYBUMJVYWGSWNC-UHFFFAOYSA-N
XLogP9.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-tert-butylsulfinyl-3-ethenylnonan-1-ol
CID 134896567
2-Methyl-14-prop-2-enylsulfanyltetradecan-1-ol
CID 101801961
(7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 25122612
2,3-Diethyl-2-sulfanyloctadec-9-en-1-ol
CID 53688833
3-(Thian-2-yl)hex-5-en-1-ol
CID 56975610
3-Heptyl-4-(oct-2-enylsulfanylmethyl)oxolane
CID 57150197
(7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492205
(11Z,14Z,17Z)-2-propylsulfanylicosa-11,14,17-trien-1-ol
CID 59492225
(7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492226
(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
CID 59492240
(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
CID 59492249
(11Z,14Z,17Z)-2-methylsulfanylicosa-11,14,17-trien-1-ol
CID 59492254

Frequently Asked Questions

What is the IUPAC name of 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol?
The IUPAC name of 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol (CID 123531369) is 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol.
What is the SMILES notation for 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol?
The canonical SMILES for 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol is CCCCCC=CCCCCCCCC(CO)CCCCCCSCCCCCC.
What is the InChIKey of 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol?
The InChIKey is KYBUMJVYWGSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56OS/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-28(27-29)24-20-17-18-22-26-30-25-21-8-6-4-2/h10-11,28-29H,3-9,12-27H2,1-2H3.
What are the key properties of 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol?
2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol has a molecular weight of 440.82 g/mol, XLogP of 9.73, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hexylsulfanylhexyl)hexadec-10-en-1-ol is sourced from PubChem (CID 123531369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).