hexadec-11-ene-1-thiol

C16H32S — CID 54519203

IUPAChexadec-11-ene-1-thiol
SMILESCCCCC=CCCCCCCCCCCS
InChIInChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3
InChIKeyYOORNZKFNYCTCE-UHFFFAOYSA-N
MW256.50 g/mol
LogP6.17
Rot. Bonds13

About hexadec-11-ene-1-thiol

hexadec-11-ene-1-thiol (PubChem CID 54519203) has the molecular formula C16H32S and a molecular weight of 256.50 g/mol. Its IUPAC name is hexadec-11-ene-1-thiol.

Molecular Properties

Compound Namehexadec-11-ene-1-thiol
PubChem CID54519203
Molecular FormulaC16H32S
Molecular Weight256.50 g/mol
Exact Mass256.22
IUPAC Namehexadec-11-ene-1-thiol
SMILESCCCCC=CCCCCCCCCCCS
InChIInChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3
InChIKeyYOORNZKFNYCTCE-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.50
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

heptadeca-8,11-diene-1-thiol
CID 76749812
(E)-dec-4-ene-1-thiol
CID 101395043
docos-5-ene
CID 54227700
nonadec-5-ene
CID 543596
heptadeca-5,9-diene
CID 123203573
(5E,9E)-nonacosa-5,9-diene
CID 56936191
(Z)-tricos-11-ene
CID 5356790
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
(24Z)-hexatriaconta-9,24-diene
CID 173127472
(Z)-heptacos-11-ene
CID 56936074

Frequently Asked Questions

What is the IUPAC name of hexadec-11-ene-1-thiol?
The IUPAC name of hexadec-11-ene-1-thiol (CID 54519203) is hexadec-11-ene-1-thiol.
What is the SMILES notation for hexadec-11-ene-1-thiol?
The canonical SMILES for hexadec-11-ene-1-thiol is CCCCC=CCCCCCCCCCCS.
What is the InChIKey of hexadec-11-ene-1-thiol?
The InChIKey is YOORNZKFNYCTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3.
What are the key properties of hexadec-11-ene-1-thiol?
hexadec-11-ene-1-thiol has a molecular weight of 256.50 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadec-11-ene-1-thiol is sourced from PubChem (CID 54519203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).