5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol

C18H31FS — CID 145066114

IUPAC5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol
SMILESC/C=C(\C=C/CF)C1CCC(CCCC(C)CS)CC1
InChIInChI=1S/C18H31FS/c1-3-17(8-5-13-19)18-11-9-16(10-12-18)7-4-6-15(2)14-20/h3,5,8,15-16,18,20H,4,6-7,9-14H2,1-2H3/b8-5-,17-3+
InChIKeyBMOMKMDCJMRUHG-SMIYXFNTSA-N
MW298.51 g/mol
LogP6.00
Rot. Bonds8

About 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol

5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol (PubChem CID 145066114) has the molecular formula C18H31FS and a molecular weight of 298.51 g/mol. Its IUPAC name is 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol.

Molecular Properties

Compound Name5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol
PubChem CID145066114
Molecular FormulaC18H31FS
Molecular Weight298.51 g/mol
Exact Mass298.21
IUPAC Name5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol
SMILESC/C=C(\C=C/CF)C1CCC(CCCC(C)CS)CC1
InChIInChI=1S/C18H31FS/c1-3-17(8-5-13-19)18-11-9-16(10-12-18)7-4-6-15(2)14-20/h3,5,8,15-16,18,20H,4,6-7,9-14H2,1-2H3/b8-5-,17-3+
InChIKeyBMOMKMDCJMRUHG-SMIYXFNTSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.51
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol?
The IUPAC name of 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol (CID 145066114) is 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol.
What is the SMILES notation for 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol?
The canonical SMILES for 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol is C/C=C(\C=C/CF)C1CCC(CCCC(C)CS)CC1.
What is the InChIKey of 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol?
The InChIKey is BMOMKMDCJMRUHG-SMIYXFNTSA-N. The full InChI is InChI=1S/C18H31FS/c1-3-17(8-5-13-19)18-11-9-16(10-12-18)7-4-6-15(2)14-20/h3,5,8,15-16,18,20H,4,6-7,9-14H2,1-2H3/b8-5-,17-3+.
What are the key properties of 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol?
5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol has a molecular weight of 298.51 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2Z,4Z)-6-fluorohexa-2,4-dien-3-yl]cyclohexyl]-2-methylpentane-1-thiol is sourced from PubChem (CID 145066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).