(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane

C19H27BrS — CID 88752242

IUPAC(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane
SMILESC1CCSC1.CCCCCC#CCC#C/C=C/C=C/CBr
InChIInChI=1S/C15H19Br.C4H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-2-4-5-3-1/h11-14H,2-5,8,15H2,1H3;1-4H2/b12-11+,14-13+;
InChIKeyHJDLIZSGEAWVRW-YMSVKFOGSA-N
MW367.40 g/mol
LogP5.98
Rot. Bonds5

About (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane

(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane (PubChem CID 88752242) has the molecular formula C19H27BrS and a molecular weight of 367.40 g/mol. Its IUPAC name is (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane.

Molecular Properties

Compound Name(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane
PubChem CID88752242
Molecular FormulaC19H27BrS
Molecular Weight367.40 g/mol
Exact Mass366.10
IUPAC Name(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane
SMILESC1CCSC1.CCCCCC#CCC#C/C=C/C=C/CBr
InChIInChI=1S/C15H19Br.C4H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-2-4-5-3-1/h11-14H,2-5,8,15H2,1H3;1-4H2/b12-11+,14-13+;
InChIKeyHJDLIZSGEAWVRW-YMSVKFOGSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-bromotridec-2-en-4,7-diyne
CID 14187581
(E)-1-bromoundec-2-en-5-yne
CID 11287641
icosa-5,8,11-triyne
CID 139696043
heptadeca-4,7,10-triyne
CID 171715223
(E)-undec-3-en-5-yne
CID 5367449
16-chlorohexadeca-6,9-diyne
CID 15606230
undeca-2,5-diyn-1-amine
CID 19090953
(Z)-heptadec-3-en-5-yne
CID 5367448
(2E,4Z)-undeca-2,4-dien-6-yne
CID 102094475
1-bromodec-4-yne
CID 22621683
1-bromooctadeca-2,4-diene
CID 139683748
1-bromododeca-2,4,6-triene
CID 87237823

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane?
The IUPAC name of (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane (CID 88752242) is (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane.
What is the SMILES notation for (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane?
The canonical SMILES for (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane is C1CCSC1.CCCCCC#CCC#C/C=C/C=C/CBr.
What is the InChIKey of (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane?
The InChIKey is HJDLIZSGEAWVRW-YMSVKFOGSA-N. The full InChI is InChI=1S/C15H19Br.C4H8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16;1-2-4-5-3-1/h11-14H,2-5,8,15H2,1H3;1-4H2/b12-11+,14-13+;.
What are the key properties of (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane?
(2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane has a molecular weight of 367.40 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-bromopentadeca-2,4-dien-6,9-diyne;thiolane is sourced from PubChem (CID 88752242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).