(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol

C16H29FS — CID 174090001

IUPAC(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol
SMILESC/C1=C/C(C)(S)CCCC(C)(CF)CCCCC1
InChIInChI=1S/C16H29FS/c1-14-8-5-4-6-9-15(2,13-17)10-7-11-16(3,18)12-14/h12,18H,4-11,13H2,1-3H3/b14-12-
InChIKeyOJQSJUNBFURLBF-OWBHPGMISA-N
MW272.47 g/mol
LogP5.73
Rot. Bonds1

About (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol

(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol (PubChem CID 174090001) has the molecular formula C16H29FS and a molecular weight of 272.47 g/mol. Its IUPAC name is (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol.

Molecular Properties

Compound Name(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol
PubChem CID174090001
Molecular FormulaC16H29FS
Molecular Weight272.47 g/mol
Exact Mass272.20
IUPAC Name(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol
SMILESC/C1=C/C(C)(S)CCCC(C)(CF)CCCCC1
InChIInChI=1S/C16H29FS/c1-14-8-5-4-6-9-15(2,13-17)10-7-11-16(3,18)12-14/h12,18H,4-11,13H2,1-3H3/b14-12-
InChIKeyOJQSJUNBFURLBF-OWBHPGMISA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol?
The IUPAC name of (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol (CID 174090001) is (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol.
What is the SMILES notation for (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol?
The canonical SMILES for (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol is C/C1=C/C(C)(S)CCCC(C)(CF)CCCCC1.
What is the InChIKey of (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol?
The InChIKey is OJQSJUNBFURLBF-OWBHPGMISA-N. The full InChI is InChI=1S/C16H29FS/c1-14-8-5-4-6-9-15(2,13-17)10-7-11-16(3,18)12-14/h12,18H,4-11,13H2,1-3H3/b14-12-.
What are the key properties of (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol?
(2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol has a molecular weight of 272.47 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-9-(fluoromethyl)-1,3,9-trimethylcyclododec-2-ene-1-thiol is sourced from PubChem (CID 174090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).